description
stringlengths 19
1.04k
| isomeric_smiles
stringlengths 44
100
| labels
int64 0
1
|
|---|---|---|
Fludrocortisone is a C21-steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid, a 21-hydroxy steroid, a fluorinated steroid, a mineralocorticoid, a 17alpha-hydroxy steroid and an 11beta-hydroxy steroid. It has a role as an adrenergic agent and an anti-inflammatory drug. It derives from a hydride of a pregnane. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@]35C | 0 |
Arg-Arg is a dipeptide formed from two L-arginine residues. It has a role as a Mycoplasma genitalium metabolite. | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)O | 0 |
Tyr-Pro-Tyr is an oligopeptide. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4OC)O | 0 |
Lys-Pro-Lys is an oligopeptide. | CC(C)S(=O)(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@]4(C#C)O)C | 0 |
Bardoxolone is a member of cyclohexenones. | CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O | 0 |
Crinine is an alkaloid. | CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C | 0 |
Korupensamine A is a member of isoquinolines and a member of naphthalenes. | C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C | 0 |
Cinnamodial is a tertiary alcohol. | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O | 0 |
Lys-Tyr-Lys is an oligopeptide. | C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | 0 |
Dicentrine is an aporphine alkaloid. | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O | 0 |
11beta,12beta-Epoxypregn-4-ene-3,20-dione is a steroid. | C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)O)N | 0 |
DUDP is a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate and a deoxyuridine phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a dUDP(3-). | C1=C(N=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C[C@@H](C(=O)O)N | 0 |
Homochenodeoxycholic acid is a 7-hydroxy steroid. | CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@]2(COC4=C3C=CC(=C4)O)O)OC)C | 0 |
Cucumopine is a non-proteinogenic alpha-amino acid. | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 |
Florfenicol is a carboxamide that is the N-dichloroacetyl derivative of (1R,2S)-2-amino-3-fluoro-1-[4-(methanesulfonyl)phenyl]propan-1-ol. A synthetic veterinary antibiotic that is used for treatment of bovine respiratory disease and foot rot; also used in aquaculture. It has a role as an antimicrobial agent. It is a sulfone, a secondary alcohol, an organofluorine compound, an organochlorine compound and a secondary carboxamide. It is functionally related to a dichloroacetic acid. | CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5 | 0 |
6alpha-Fluoro-11beta,17-dihydroxypregn-4-ene-3,20-dione is a corticosteroid hormone. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O | 0 |
Daphnandrine is a member of isoquinolines and a bisbenzylisoquinoline alkaloid. | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O | 0 |
Denudatine is a diterpenoid. It derives from a hydride of an atisane. | C[C@H](CCC(=C(C)C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
3-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-N-acetyl-D-glucosamine is an amino disaccharide consisting of N-acetyl-beta-D-glucosamine having a 4-deoxy-alpha-L-threo-hex-4-enopyranuronosyl residue attached at the 3-position. It has a role as a human metabolite. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GlcpNAc(1-). | CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@H]4[C@@H]3CC(C4)(C)C)C=O)O)C)O)O | 0 |
3'-Azido-3'-deoxy-5'-O-beta-D-glucopyranuronosylthymidine is a pyrimidine 2',3'-dideoxyribonucleoside. | CNCC[C@@]1(CCC2=C(C1)C=CC=N2)C3=CC(=C(C=C3)OC)OC | 0 |
1,N6-Ethenodeoxyadenosine is a member of purines. | CC1=C2CC[C@H]3[C@@H]4CC[C@]([C@]4(C[C@@H]([C@@H]3[C@]2(CCC1=O)C)O)C)(C)O | 0 |
Brevianamide E is a pyrroloindole. | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=C(C5=C(C=C24)OCO5)O)COC3=O | 0 |
Bolasterone is a 3-hydroxy steroid. It has a role as an androgen. | C([C@@H]1[C@H]([C@H]([C@H](O1)O)O)O)OP(=O)(O)O | 0 |
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is a 3-hydroxy steroid. It has a role as an androgen. | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O | 0 |
Cortisol 21-sulfate is a steroid sulfate obtained by the formal condensation of hydroxy group at position 21 of cortisol with sulfuric acid. It has a role as a human metabolite. It is a steroid sulfate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a tertiary alpha-hydroxy ketone and a cortisol ester. It is a conjugate acid of a cortisol 21-sulfate(1-). | C1=CC(=CC=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O | 0 |
Allo-yohimbine is a methyl 17-hydroxy-20xi-yohimban-16-carboxylate. | C[C@@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C[C@@H]1O)C | 0 |
Yohimban is an indole alkaloid fundamental parent, an indole alkaloid and a yohimban alkaloid. | CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)C)C)O | 0 |
N-adenylylanthranilic acid is an organic phosphoramidate. It is functionally related to an anthranilic acid. It is a conjugate acid of a N-adenylylanthranilate. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34CO | 0 |
DTTP is a thymidine phosphate having a triphosphate group at the 5'-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-triphosphate and a thymidine phosphate. It is a conjugate acid of a dTTP(3-). | C(C[C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)O)N)CN=C(N)N | 0 |
Aloin B is a C-glycosyl compound that is beta-D-glucopyranose in which the anomeric hydroxy group is replaced by a 4,5-dihydroxy-2-(hydroxymethyl)-10-oxo-9,10-dihydroanthracen-9-yl moiety (the 9R diastereoisomer). It has a role as a metabolite and a laxative. It is a C-glycosyl compound, a member of anthracenes, a cyclic ketone and a member of phenols. | C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N | 0 |
Mesterolone is a 3-oxo-5alpha-steroid. | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O | 0 |
Pregnenolone 16alpha-carbonitrile is an aliphatic nitrile. It is functionally related to a pregnenolone. | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O | 0 |
Pseudouridine is a C-glycosyl pyrimidine that consists of uracil having a beta-D-ribofuranosyl residue attached at position 5. The C-glycosyl isomer of the nucleoside uridine. It has a role as a fundamental metabolite. | CC[C@](C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Levacetylmethadol is an acetate ester and a tertiary amino compound. It has a role as an opioid analgesic and a mu-opioid receptor antagonist. | C[C@]12CCCC([C@@H]1[C@H](C=C([C@@]2(C=O)O)C=O)O)(C)C | 0 |
Flurandrenolide is a 21-hydroxy steroid. | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(CC[C@@H]5[C@@]([C@H]4C3)(CCC(=O)C5(C)C)C)C)OC | 0 |
Vincamine is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester and a hemiaminal. It has a role as an antihypertensive agent, a vasodilator agent and a metabolite. It is functionally related to an eburnamenine. | COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@]2(CC3=CC(=C(C=C3)O)OC)O)O | 0 |
(1-Ribosylimidazole)-4-acetate is a 1-ribosylimidazole. | CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)O)OC)OC | 0 |
Methostenol is a cholestanoid. | C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)C)O | 0 |
2alpha-(Hydroxymethyl)-17-methyl-5alpha-androstane-3beta,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen. | C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C)O | 0 |
3beta-Fluoro-5alpha-androstan-17beta-ol is an androstanoid. | CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C=O)NC(=O)OCC2=CC=CC=C2 | 0 |
PD116740 is a member of p-quinones. | CC(C)C1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O | 0 |
7alpha,26-dihydroxycholest-4-en-3-one is a 7alpha-hydroxy steroid, a 26-hydroxy steroid, a cholestanoid and a 3-oxo-Delta(4) steroid. It has a role as a bile acid metabolite. | C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75 | 0 |
Penbutolol sulfate is an ethanolamine sulfate salt. It has a role as a beta-adrenergic antagonist. It is functionally related to a penbutolol. | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC | 0 |
Estramustine is a carbamate ester obtained by the formal condensation of the hydroxy group of 17beta-estradiol with the carboxy group of bis(2-chloroethyl)carbamic acid. It has a role as an antineoplastic agent, an alkylating agent and a radiation protective agent. It is a carbamate ester, a 17beta-hydroxy steroid and an organochlorine compound. It is functionally related to a 17beta-estradiol. | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](O3)[C@H]4[C@H](O4)C5=C[C@H]2OC5=O)C)OC1=O | 0 |
(-)-demecolcine is a secondary amino compound that is (S)-colchicine in which the N-acetyl group is replaced by an N-methyl group. Isolable from the autumn crocus, Colchicum autumnale, it is less toxic than colchicine and is used as an antineoplastic. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is an alkaloid and a secondary amino compound. | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)C(=O)O)SC1)C(=O)O | 0 |
Trans-2-(4-Methoxyphenyl)-3-(4-nitrophenyl)oxirane is a stilbenoid. | CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O | 0 |
4alpha-Methylfecosterol is an ergostanoid. | CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C | 0 |
Beta-D-fructofuranose 2-phosphate is the beta-anomer of D-fructofuranose 2-phosphate. It is functionally related to a beta-D-fructofuranose. It is a conjugate acid of a beta-D-fructofuranose 2-phosphate(2-). | CCCCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO | 0 |
D-xylulose 1,5-bisphosphate is a xylulose phosphate that is D-xylulose carrying two phospho groups at positions 1 and 5. It has a role as an EC 4.1.1.39 (ribulose-bisphosphate carboxylase) inhibitor. It is functionally related to a D-xylulose. It is a conjugate acid of a D-xylulose 1,5-bisphosphate(4-). | CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O | 0 |
Tenulin is a sesquiterpene lactone. | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C3C=CC(=C4)O | 0 |
(1R,2R,3S,5R)-2-Acetamido-7-(1,2-dihydroxyethyl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid is an oxacycle. | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C | 0 |
S-(1,2-dicarboxyethyl)glutathione is a tripeptide. | C[C@H]1[C@@H]2C[C@@H]([C@@]3([C@@H]2[C@H](O[C@H]1O3)OC)C)NCCC4=CC=CC=C4Cl | 0 |
3-Hydroxystigmast-5-en-7-one is a steroid. It derives from a hydride of a stigmastane. | CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O | 0 |
Beta-D-mannose 6-phosphate is a D-mannopyranose 6-phosphate with a beta-configuration at the anomeric position. | CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5 | 0 |
5-methylcytidine 5'-monophosphate is a pyrimidine ribonucleoside 5'-monophosphate having 5-methylcytosine as the nucleobase. It is functionally related to a cytidine 5'-monophosphate. | C1[C@@H]([C@@H]2C3=C(C=CC(=C3C1=O)O)C4=C5[C@]2(C=CC(=O)C5=C(C=C4)O)O)O | 0 |
Gly-Phe-Phe is a tripeptide composed of one glycine and two L-phenylalanine residues joined in sequence It has a role as a metabolite. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)N | 0 |
Pseudoyohimbine is a methyl 17-hydroxy-20xi-yohimban-16-carboxylate. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CF)CCC4=CC(=O)CC[C@]34C | 0 |
Agaritine zwitterion is zwitterionic form of agaritine. It is a tautomer of an agaritine. | C[C@H](CN1CCCC1)C(=O)C2=CC=C(C=C2)C(F)(F)F.Cl | 0 |
Iopamidol is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a (2S)-2-hydroxypropanamido group at the 5-position. It has a role as a radioopaque medium, an environmental contaminant and a xenobiotic. It is a benzenedicarboxamide, an organoiodine compound and a pentol. | C[C@@H]1[C@@H]2[C@H](CC3=C4N1C5=C(C4=CC(=N3)C(=O)O)C=C(C=C5)O)C(=CO[C@@H]2O)C(=O)OC | 0 |
Chloramphenicol palmitate is a hexadecanoate ester. It is functionally related to a chloramphenicol. | CC[C@H]1CN2CCC3=C(C(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)O)OC)OC)O | 0 |
Adechlorin is an imidazodiazepine. | C[C@@]12CCC3=CC[C@H]4[C@@H](C[C@]3(O1)CO2)OC(=O)C4=C | 0 |
Rutamarin is a furanocoumarin. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@@H]4C(=O)CO)O)C | 0 |
Isotan B is a C-glycosyl compound. | CC(=O)C1=CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C | 0 |
Indican is an indolyl carbohydrate, a beta-D-glucoside and an exopolysaccharide. | C[C@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)O | 0 |
(2R)-DIMBOA glucoside is a DIMBOA glucoside. | C[C@@H]1C[C@H]2[C@@H]3CC[C@@H]([C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C)O | 0 |
(S)-wiskostatin is a 1-(3,6-dibromocarbazol-9-yl)-3-(dimethylamino)propan-2-ol that is the (S)-enantiomer of wiskostatin. | CC[C@H](C)C1=C(C2=CC(=O)C(=C(C2=CO1)O)C(=O)O)C | 0 |
Deprodone propionate is a corticosteroid hormone. | CN1C(=O)C2=CC=CC=C2NC(=O)[C@@]13[C@H](O3)C4=CC=CC=C4 | 0 |
Kalafungin is a benzoisochromanequinone. | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H](C31)[C@]5(CC[C@H]6C[C@@H]4[C@@H]5C(=O)O6)O)O)OC)C | 0 |
N-(beta-D-glucosyl)nicotinic acid is a N-(D-glucopyranosyl)nicotinic acid. It is a conjugate acid of a N-(beta-D-glucosyl)nicotinate. | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)O | 0 |
Bilobalide is a terpenoid trilactone found in extracts of Ginkgo biloba. | C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O | 0 |
2alpha-Methyl-5alpha-androstane-3beta,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen. | CC(=CC(=O)OC(C)(C)[C@@H]1CC2=C(O1)C=CC3=C2OC(=O)C=C3)C | 0 |
17beta-hydroxyestr-5(10)-en-3-one is a 3-oxo steroid that is estr-5(10)-ene substituted by an oxo group at position 3 and a beta-hydroxy group at position 17. It is a 3-oxo steroid and a 17beta-hydroxy steroid. It derives from a hydride of an estrane. | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)O)O)O | 0 |
4beta,5beta-Epoxypregnane-3,20-dione is a steroid. It derives from a hydride of a pregnane. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C4=CC=NN4)CC=C5[C@@]3(CC[C@@H](C5)O)C | 0 |
Campesterol is a member of phytosterols, a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a C28-steroid. It has a role as a mouse metabolite. It derives from a hydride of a campestane. | C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)N | 0 |
Abacavir is a 2,6-diaminopurine that is (1S)-cyclopent-2-en-1-ylmethanol in which the pro-R hydrogen at the 4-position is substituted by a 2-amino-6-(cyclopropylamino)-9H-purin-9-yl group. A nucleoside analogue reverse transcriptase inhibitor (NRTI) with antiretroviral activity against HIV, it is used (particularly as the sulfate) with other antiretrovirals in combination therapy of HIV infection. It has a role as a HIV-1 reverse transcriptase inhibitor, an antiviral drug and a drug allergen. | C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O | 0 |
Austrobailignan 1 is a lactone and a lignan. | C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O | 0 |
Benzyl beta-primeveroside is a 6-O-(beta-D-xylopyranosyl)-beta-D-glucopyranoside in which the anomeric substituent is specified as benzyl. It has a role as a Camellia sinensis metabolite. It is functionally related to a benzyl alcohol. | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)O | 0 |
9-Fluoro-16alpha-hydroxyandrost-4-ene-3,11,17-trione is a 3-hydroxy steroid. It has a role as an androgen. | C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | 0 |
9-Fluoroprednisolone is a 21-hydroxy steroid. | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@@H]5[C@H]1OC(=O)[C@H]5C | 0 |
Rigin is an oligopeptide. | C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C | 0 |
Panipenem is an organic molecular entity. | CCC1=C(C=C(C=C1O)[C@@H](C(=O)NCC(=O)O)N=C(N)N)O | 0 |
5,6-dihydrothymidine is a pyrimidine 2'-deoxyribonucleoside having dihydrothymine as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It is functionally related to a thymidine. | C[C@H](C1=CNC2=CC=CC=C21)C(=O)OC[C@H]([C@@H]([C@@H](CO)O)O)O | 0 |
17,21-Epoxy-9-fluoro-11beta-hydroxypregn-4-ene-3,20-dione is a 20-oxo steroid. | C[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C | 0 |
PM-toxin B is an aliphatic alcohol. | CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
2',3'-cyclic UMP is a 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic UMP(1-). | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC(=O)C2=CC(=C(C=C2)O)O)O)O)O | 0 |
Lunacridine is a member of quinolines. | C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4 | 0 |
Pteleatine is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle. | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O | 0 |
3'-O-Methyladenosine is a purine nucleoside. | C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO | 0 |
5b-Cholestane-3a,7a,12a,25-tetrol is a cholestanoid. | COC1=C(C=C(C=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O)OC)OC | 0 |
Funebrine is a lactone. | C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O | 0 |
1-hexadecanoyl-2-hexadecyl-sn-glycero-3-phosphocholine is a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine in which the acyl and alkyl groups at positions 1 and 2 are specified as hexadecanoyl and hexadecyl respectively. It has a role as a Papio hamadryas metabolite. It is a phosphatidylcholine O-32:0 and a 1-acyl-2-alkyl-sn-glycero-3-phosphocholine. It is functionally related to a hexadecanoic acid. | C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O | 0 |
Urate D-ribonucleotide is a purine ribonucleoside 5'-monophosphate consisting of 5'-xanthylic acid having an oxo group at the 8-position. It is functionally related to a 5'-xanthylic acid. | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC | 0 |
Uvaol is a triterpenoid. It has a role as a metabolite. | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O | 0 |
Alpha-ribazole 5'-phosphate is a ribose monophosphate, a 1-ribosylbenzimidazole and a dimethylbenzimidazole. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to an alpha-ribazole. It is a conjugate acid of an alpha-ribazole 5'-phosphate(2-). | C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Gamma-Glu-Tyr is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It is functionally related to a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-). | CCCCC[C@@H](CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O | 0 |
DTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is functionally related to a dTDP-D-glucose. It is a conjugate acid of a dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-). | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OP(=O)(O)O)O)N | 0 |
Cularicine is an alkaloid. | C1C[C@@H]([C@@H](NC1)C2=CC=CC=C2)OCC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F | 0 |
O-(4-trifluoroacetamidobenzylphosphonyl)chloramphenicol is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It is functionally related to a chloramphenicol. | C[C@H]([C@@H](C(=O)O)N)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O | 0 |
Linatine is a pyrrolidinemonocarboxylic acid, a carbohydrazide and a D-proline derivative. | CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CCC[C@H](C(=O)O)N | 0 |
6-O-acetyl-beta-D-glucose is 6-O-Acetyl-D-glucose in which the configuration at the anomeric centre is beta. | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C | 0 |
Subsets and Splits