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Lysergol is an alkaloid of the ergoline family that occurs as a minor constituent in some species of fungi and in the morning glory family of plants. Its structure is that of ergoline with a methyl group at N-6 and a beta-hydroxymethyl substituent at C-8.

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Ellagic acid is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.

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2-nitrophenol is a member of the class of 2-nitrophenols that is phenol in which one of the hydrogens that is ortho to the hydroxy group has been replaced by a nitro group. It is a conjugate acid of a 2-nitrophenolate.

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Octadec-2-enoic acid is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene.

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Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0) is an inositol phosphomannosylinositol phosphoceramide compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a Man-beta1-2-Ins-1-P-Cer(t18:0/24:0). It is a conjugate acid of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0)(2-).

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Bicozamycin is a commercially important azabicyclic antibiotic obtained from Streptomyces sapporonensis. It inhibits the Rho protein of E. coli. It has a role as an antibacterial agent, an antiinfective agent and an antidiarrhoeal drug. It is an azabicycloalkane and a bridged compound.

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Alpha-L-Fucp-(1->3)-beta-D-GlcpNAc-(1->2)-D-Manp is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. It is an amino trisaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->3)-beta-D-GlcpNAc.

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Daphnetoxin is a daphnane-type orthoester diterpene with potential cholesterol-lowering activity, found exclusively in plants of the family Thymelaeaceae. It is a diterpene alkaloid, an ortho ester, an epoxide and a tertiary alpha-hydroxy ketone. It derives from a daphnane.

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Alpha-D-GlcNAc-(1->4)-D-GlcA is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide.

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Methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester.

-2.1999328 5.5992184 -0.41469264 -8.439612 -3.0407884 -9.80072 -5.2621083 -0.6324424 -5.104543 -0.81950456 7.6129947 -8.151853 1.7789605 2.0401216 -0.3529967 -2.0299351 -0.14697807 -0.79485035 -10.422747 6.1567917 -8.316465 -3.169532 1.4741682 -7.261802 -4.272333 -2.4340973 1.4700025 8.798294 -2.6547732 -6.2524815 1.4744015 -4.9768376 -0.82778996 7.731537 4.444209 7.0117617 -0.13219082 3.21533 0.0672913 5.4147415 -2.294508 1.2954171 -1.8719852 -5.013774 -6.804098 -5.076606 5.25846 -1.7170975 -0.84616375 7.0096865 8.972728 3.0125008 2.1148813 3.3299203 3.3135393 -0.01796329 3.3479617 -1.394237 -3.7256165 -2.201854 -2.3293054 -3.9484258 4.0251746 6.938936 -4.509057 4.0548973 4.9974804 3.9649053 0.87064797 1.325837 -1.4700354 8.933572 -7.261601 0.135997 -4.492205 -0.6627675 -7.419991 4.383372 4.359595 11.006713 -4.4391117 -3.2537658 -3.097299 4.7098393 3.4984155 -4.901505 0.019640893 2.5942302 11.028167 -1.2079387 -3.0236697 -4.2704206 -0.6844184 6.2482934 -0.37272346 4.953138 0.8855143 1.8727123 -5.5771413 0.83160555 1.998523 -2.283539 -4.743617 -4.599554 0.15663105 -2.3977745 -4.1038036 -4.311712 -2.1170478 7.0870957 -5.2732663 -9.015525 -8.647039 0.48075193 2.846426 -1.3848017 3.2297935 5.9421372 0.26684457 3.92357 2.85867 -2.7114115 -3.7302456 -1.3564957 6.395119 -9.244888 11.22301 9.670588 0.47350392 2.4342432 10.062115 -0.7437 -10.19083 7.5823784 5.15471 0.03383474 -4.1574397 -0.37682188 9.037669 1.4891776 -3.7662125 -3.2225945 -2.3129528 2.1097713 9.60156 -12.596408 -1.883788 4.0328255 -6.0694137 -0.59649897 3.1221292 -3.2782283 -9.072847 4.4170556 0.7587867 -1.3882073 3.7941792 2.2274618 4.956961 -6.8976684 -6.01067 -1.196135 -3.896567 -6.670861 1.5848365 -5.2036324 13.609762 6.4192014 -5.8909802 -0.096378416 -1.6124457 5.25818 3.4647036 2.8153582 0.52856785 -5.7139764 8.865868 6.03439 -10.221579 -9.612072 7.407104 0.0044607595 -3.4128625 3.2628567 5.2117887 2.0850594 -7.6508 5.4400296 1.7102485 5.3132625 8.346111 4.8130097 2.2355318 -6.471379 -1.3301337 -3.8021045 6.2852206 1.5989343 1.236583 -0.7644329 -1.8830277 -4.0770493 3.4621923 5.8523607 0.27102536 0.18348578 4.2612886 2.4779701 6.044676 4.014865 -0.28469816 0.29372373 0.538616 0.90710664 1.9380816 5.118685 -6.088623 2.3432982 2.4477887 1.045288 2.221521 -3.1320958 -6.142976 -0.055027455 -9.9831295 2.3135176 2.1430013 0.81805915 -4.689061 2.7651744 5.2907186 8.723409 -4.961993 -5.17458 3.9137979 2.9288366 2.95973 0.40416357 -2.2635534 1.3493491 1.4518317 1.3774505 1.3735536 -0.780306 -0.24826287 -2.7358944 0.6044965 -0.21663323 -6.585261 1.243728 4.877062 3.7873347 1.9370744 -0.9091015 -3.9434078 0.0033581406 5.0575013 -0.55495024 2.6410472 -0.6726284 0.1403927 -2.7890375 -3.2732892 3.2461874 -0.73251903 1.28729 -1.0299859 3.3877032 4.0901794 -1.0034257 0.49622667 -4.3417816 1.2877357 5.9014406 10.639808 -4.642239 1.8497795 2.9694495 -1.3094811 -1.3942883 -9.316725 -1.6148201 -4.3660917 7.970403 5.678922 2.3025765 2.8946261 -1.3494334 3.285598 -3.7390418 8.249831 1.8011779 7.2628818 -8.892651 -0.74639 -8.435146 -1.8091042 1.3061079 1.3273137 3.8987114

Ibogaine(1+) is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of ibogaine. It derives from a noribogaine(1+). It is a conjugate acid of an ibogaine.

4.158875 6.0606613 -0.7879292 -0.2889402 -0.5945273 -3.1652553 -7.247884 -1.0469947 -2.6665926 2.2056017 5.9961624 -4.579707 1.3922491 12.305528 3.051334 1.3895137 6.751365 1.3557699 -6.614597 7.509157 -4.4691525 -1.754418 -4.506966 -5.4011793 -3.7096298 0.42933756 -1.1400287 9.722609 -1.0441049 -1.8491848 0.8621191 -1.2799878 2.058569 5.446166 6.07567 -0.9841374 0.2739646 4.798783 -1.3392998 -3.944792 -2.9233205 1.1347891 3.618938 -3.060016 2.3463604 -4.6322284 4.828093 -3.3533099 1.5529332 3.9068935 5.1973934 -5.404124 3.7715406 1.9367979 0.5396285 0.113867775 -3.64972 -1.3087268 -5.2346253 0.7244549 -1.3789057 -0.49003938 -4.702598 8.934738 0.5119549 -1.8180729 -1.9867809 0.5774177 1.2797368 -1.4233809 -2.0012872 2.0488358 -1.4089586 -1.639668 2.2548592 -2.9351752 -5.9497924 10.286998 6.3492165 6.015605 -0.26194477 -2.582457 0.7011262 4.829682 -1.1950791 -4.795269 1.6813214 -5.3533487 11.113864 -4.794316 1.6910542 -1.4015257 -0.74433476 0.049143434 -1.6175061 4.5617466 -2.157518 -0.34440732 -2.3479695 -2.1509328 0.28557 -6.9587226 -8.106816 -1.8421121 6.3526726 4.1127353 -0.4392137 -7.1584864 -2.8312733 6.150466 -2.9228919 -3.1799812 -0.40650022 -0.17835118 9.625692 -5.8048334 1.5847453 0.9688828 5.712451 5.079133 3.1125076 1.0951684 -6.5829716 -0.7427675 10.014385 -11.1027565 9.258893 3.4579303 -0.79304516 5.3656526 4.85831 -0.10475857 -10.793405 3.8583083 9.454247 4.066639 3.4553905 -0.5701664 2.719288 7.4046445 -3.8827615 -0.08575413 0.7918073 3.3953147 5.1202354 -1.025139 -2.3211133 4.065516 -4.6155906 4.019261 1.7236958 0.93593657 -12.138201 -0.5968782 -0.40836406 -1.6388592 6.268533 1.3091516 3.656621 -5.929449 -5.9870367 0.8595189 -5.9142017 -3.4964898 0.57280743 -4.3738656 7.8987813 5.752827 -4.402457 -1.231849 -2.1514697 1.5174081 3.0472016 -0.9656056 0.5480334 -1.3460456 0.81164825 4.5055246 -1.9207034 3.0969634 2.4645278 2.6463056 -4.351961 -1.6685401 5.671919 -5.1670437 -4.388338 0.8700869 0.394348 1.9047639 6.117606 1.9421396 0.40054554 -2.0472207 -3.1769094 1.3548787 4.101478 -2.3637104 0.64263 2.0883765 6.166532 -4.211841 4.204528 2.4827802 3.8850715 3.1249514 -0.33256415 -0.7280554 1.2754059 4.95249 -1.2301093 3.2571003 0.79939663 -2.070592 5.7689133 2.2743895 0.78449184 -1.074698 -2.898221 -1.487794 5.0232825 -9.279685 -3.3558745 -2.3164651 -6.0291657 -4.215539 1.0085237 -4.8730564 2.138587 -1.5678118 2.894605 1.9456155 4.9240327 -0.44850808 0.15435258 1.9643422 1.0215951 2.4004943 -0.6855759 -1.2215415 0.60613644 -7.12428 -3.0959153 0.58295655 -3.7286267 -3.074119 3.324895 2.1007562 -2.6012852 -0.73021555 2.6447258 3.7467597 4.295707 0.7325029 -0.49110928 1.7679722 3.1271539 -7.699897 -0.11754452 -3.6922224 -3.25708 0.01983647 -7.539165 0.09185134 -9.504963 -1.7281197 -2.3559167 -2.5401335 4.8151135 3.8324938 0.7935063 -4.0271864 -0.85713714 6.566991 9.405576 -4.961385 2.7506907 1.3782625 -1.348521 -5.142227 -8.529238 -7.6902604 -6.2973924 5.327174 3.1588733 -6.969027 -1.14884 -1.8685372 6.220862 0.35321915 -0.5271409 -0.21554115 11.479338 -2.8085454 1.9085754 -5.0697927 1.1137891 -3.5777392 0.42457724 4.6395855

1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-) is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate(5-) in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It is a conjugate base of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate).

9.818748 19.035833 7.5322695 -12.632659 4.1891794 -23.753397 -3.3498516 15.256888 -0.39606026 9.078748 15.317187 -16.300018 -3.921724 -0.29877618 -1.857779 -10.3815565 0.0077313334 7.4347687 -28.855368 6.4997597 -18.946974 -15.687972 -7.700282 -23.196875 -14.018521 13.903257 0.9550701 18.093142 -11.874286 -13.015521 -0.10141308 -9.624873 -1.8378649 14.608133 23.363012 9.802169 -7.3930507 30.145552 -4.1561613 11.889627 -14.941185 -12.099155 -4.8881793 -10.013837 -21.810066 2.140087 -1.1602944 6.6945214 -4.9314847 15.495848 24.998158 3.1218805 17.547655 10.8879795 20.99119 -14.462712 1.3657935 -1.4839438 -9.049704 -8.201619 2.3849552 -23.499662 3.534214 26.147648 9.01238 3.5910857 2.9831047 -1.0461711 10.176017 -7.0433064 -0.4792025 1.7901542 -17.95294 13.38829 -4.1031613 -0.6801453 -16.038027 15.053948 3.351736 5.0473905 -14.749173 -11.437831 -3.2607276 8.803991 3.6717582 -0.6358924 16.589153 11.906838 26.422678 -11.267491 3.3227892 9.982124 9.761297 -2.393169 -4.8092184 -1.3428935 17.033789 -2.4375722 14.585736 10.649123 18.104942 11.063434 -16.348505 -3.2899947 -16.05189 5.564074 4.0975976 -1.4964746 10.14139 21.231432 -16.02365 8.276213 -12.642184 -0.5646788 13.783417 -0.29242027 -5.230403 3.7258792 18.62417 16.865702 29.19505 5.1600227 -27.262503 -2.3794053 10.5840225 -36.33485 24.110367 26.271738 0.071394324 18.934269 21.254902 -8.494027 -14.6921215 16.916641 25.799217 -0.1302403 17.363472 2.6586118 31.817322 7.656108 -12.129947 0.92506814 -1.3339056 10.947505 32.930653 -31.026537 -8.377133 31.770676 -20.576672 4.4494777 14.980333 5.163616 -20.890224 0.2956311 -8.007909 11.459807 23.167854 27.11018 35.925224 -4.3255363 -25.685005 7.6468387 -19.457663 -13.271347 16.074772 -4.59795 26.315634 18.466415 -21.662844 12.322044 17.046333 25.066822 2.0838413 -1.0510404 -5.8546243 -3.6790476 32.44744 14.981066 -13.537301 -22.157394 -3.4510295 5.563308 -14.116032 0.22193792 11.010174 4.329925 0.55043876 -1.4641252 11.302624 13.447992 7.077547 30.41575 -0.47736162 1.4817264 -5.75532 2.8764305 5.656242 11.676348 2.0039818 2.662988 -18.7537 -5.640886 12.385474 17.094349 9.276174 -7.4745064 1.6125524 4.3838744 6.0704637 13.339105 -7.836425 -4.770636 3.4219885 -14.59754 -5.42097 0.91702867 -12.121699 -0.5893646 24.929949 -6.165617 -10.275965 4.918667 -11.244701 13.901348 -32.63642 -6.134198 -11.095387 0.66631716 -9.917464 11.008488 0.8476147 10.037171 -9.457951 -8.410015 1.6492755 0.86652374 30.758348 -4.2055254 -11.586692 -0.50256515 0.17342228 -3.9523997 5.7486696 -8.565709 15.333503 4.8366838 3.5008595 -4.9617853 -3.602656 9.615919 11.651821 -2.1055048 -3.499951 3.3807635 6.1976986 2.0012584 7.8232894 -23.183155 -12.796564 -3.9680104 1.3421876 -10.73372 3.523892 -9.955433 16.20483 -4.038142 0.39643478 -9.739805 16.58313 -8.510157 -8.388623 -1.2513024 9.249765 -1.4190733 14.029321 27.318869 -6.9489217 -20.69645 15.168863 -1.1488845 -0.61169 -9.656199 -11.348568 -5.441584 20.400621 -0.051300555 3.8772757 -10.152737 11.869843 7.307188 19.257732 2.583899 18.930752 -3.7544405 10.069408 -19.42755 2.8918636 0.6093973 12.699147 13.5473995

(11Z)-3-oxohexadecenoyl-CoA is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z)-3-oxohexadecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of an (11Z)-3-oxohexadecenoyl-CoA(4-).

7.097658 22.092953 5.329484 -9.233324 7.25311 -26.533285 -3.9437408 17.600159 2.8137114 15.620573 17.88713 -17.183668 0.82860696 7.1992064 5.4057117 -9.97004 8.850911 2.5116506 -37.45072 14.224153 -20.485403 -19.917755 -18.689148 -22.379492 -17.29382 10.572405 5.1615243 22.878761 -9.902532 -17.237541 -0.27203736 -2.9336581 3.2618673 18.419415 23.026804 11.253875 2.3585572 25.453453 -0.35743615 7.155004 -12.714836 -3.277801 -5.2980013 -8.9561405 -24.103188 1.1328591 6.4560943 1.4775655 -3.2198544 12.776168 23.485563 1.767903 15.414857 14.259195 19.876396 -8.519417 2.5796432 -1.3254421 -7.2253323 -14.832456 3.9419918 -17.155535 11.252144 22.66669 -2.9594886 -0.50629485 5.6772223 1.3926127 8.124789 1.9492018 1.9462222 7.135353 -23.46903 11.573646 -1.3839456 3.4860368 -19.58494 12.662006 7.3430357 7.296914 -11.3284235 -10.323251 -0.31905687 13.55947 3.144313 -3.0351174 12.44354 7.4607477 21.76738 -14.278412 -3.2819185 1.4963791 11.750169 3.6286337 -6.46566 -1.4369072 15.256216 -3.1522076 8.203996 5.8018622 12.428657 10.435943 -14.878499 -2.79079 -5.6009564 0.20825046 1.702803 -0.342929 9.932276 26.326675 -19.97138 -1.9735197 -17.73676 -3.8738604 13.421379 -2.5007625 -4.3851495 5.053763 15.689383 18.69952 23.488836 -0.08978755 -25.877298 -1.1218718 13.932627 -30.185669 32.610428 20.94872 -4.906196 25.135496 18.968441 -3.132287 -20.344124 21.830975 31.065039 -1.3973789 9.537742 1.4408277 34.278126 17.999674 -4.2333035 -4.656988 4.731925 19.426203 31.979837 -31.09532 -9.538455 30.976515 -28.344736 4.5151663 16.660646 0.07212577 -27.840897 5.5018783 -9.985375 7.7048855 22.117376 25.34883 32.02005 -13.663404 -20.69207 3.263757 -24.29839 -13.362025 12.658021 -10.965185 32.185802 17.126194 -18.528786 1.5525478 8.48549 16.051985 12.603972 -5.0007215 0.44559357 -5.855908 31.55234 11.850328 -7.87081 -9.3951025 2.8259234 -2.0008826 -9.660386 -1.2643117 19.86148 4.3825097 -4.1872206 -4.519841 4.753487 2.5597951 16.818218 18.203917 3.0992603 -5.870587 -4.8640704 9.161319 4.9649506 0.077556275 0.2168234 -1.2398907 -11.533688 -10.51396 14.235642 16.795282 3.7370214 -0.6612204 2.8058918 -3.9674413 12.362025 13.238372 2.0723839 4.979046 3.822032 -2.2379236 2.8075671 10.762888 -8.54799 5.537051 17.027592 -3.4852598 -5.530344 -2.8752043 -11.620086 11.34618 -25.765078 -7.5916963 -9.149568 2.3325753 -1.7573556 1.0443528 1.2280892 13.184088 -9.656795 -8.164392 -0.25285473 2.3054285 23.490082 -4.765857 -7.1415544 -6.38038 5.149694 -0.6718487 -0.5593286 -5.9526596 12.709101 -0.6771904 1.8370275 -9.646036 -6.3183036 3.925754 18.567038 7.842567 4.084323 1.6784804 -1.5038962 5.955445 9.094179 -23.467573 -9.088532 -6.002354 -1.8511181 -13.460427 -5.7963114 -4.657137 8.83178 -3.147015 10.13907 -0.2909357 12.743134 -8.744164 -3.1017492 4.1148534 14.071154 -0.27983588 21.250359 12.216254 -5.8136077 -14.320904 3.285717 -0.32008833 -2.204415 -4.5224032 -9.140666 -0.4398233 16.0722 -6.9968433 1.4699779 -8.373747 13.02931 -2.0868552 18.400589 -3.3736033 17.395754 -6.1553683 4.8249593 -19.913628 1.361031 8.628934 8.274057 10.0299425

Emetine dihydrochloride is the dihydrochloride salt of emetine. It has a role as an antiprotozoal drug, an antiviral agent, an antineoplastic agent, an antimalarial, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It contains an emetine(2+).

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3-aminobutanoic acid is a beta-amino acid that is butyric acid which is substituted by an amino group at position 3. It has a role as a metabolite. It is a beta-amino acid and a monocarboxylic acid. It derives from a butyric acid. It is a conjugate acid of a 3-aminobutyrate. It is a tautomer of a 3-aminobutanoic acid zwitterion.

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1-hexadecyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine O-34:0 in which the alkyl and acyl groups at positions 1 and 2 are hexadecyl and octadecanoyl respectively. It is a phosphatidylcholine O-34:0 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an octadecanoic acid.

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Beta-D-Glcp-(1->4)-alpha-D-Glcp-(1->1)-alpha-D-Glcp is a glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is a glucotriose and a glycosyl glycoside derivative.

-2.4880404 9.817459 6.0241203 -0.23283732 0.6928247 -24.87001 2.170482 -1.0797875 15.204426 4.716496 -1.9379869 -7.278238 -13.030243 10.607907 6.5680737 -3.3956938 6.6560864 -9.887818 -30.15897 14.004273 -6.5532446 -17.215788 -13.145661 -5.8372874 -11.90182 3.2577682 2.0627735 6.5063343 2.4767387 -6.3307743 2.4576056 -1.5522487 4.2436438 10.812142 22.017979 -0.689985 -6.0757737 11.549442 2.7254438 -0.40121233 -14.906201 3.5179498 -2.5902386 1.9198415 -3.4193246 1.4001864 -1.0080214 8.820568 -1.0207639 25.901966 7.983755 -3.6733887 11.398115 0.2342702 17.63473 0.74765944 -4.8979836 10.995319 -4.168746 -2.3543057 4.189889 -9.397835 0.5222283 6.244135 -6.5269284 -1.3164636 3.7288263 5.3896747 -2.2774339 -10.573619 0.83978117 6.347349 -9.732069 5.6190963 1.1580257 -8.065916 -18.955492 14.784612 -2.5858326 2.182313 -8.830863 -8.907954 -6.1667156 2.9336631 5.8054676 -1.46602 12.135483 2.966114 8.260265 -4.8317156 -0.51280326 -1.5041487 -0.8172568 1.9673647 -0.6932199 -6.752303 9.844425 5.3071566 -0.0025308132 -4.4087944 10.991452 -0.6114972 -16.560558 -0.25783196 11.73634 6.114712 -0.042851433 3.692869 2.5700142 3.9170718 -8.285679 7.821206 7.1896315 -3.7243354 18.236713 -11.974583 -5.855388 5.419929 12.649113 9.575223 12.336237 3.855114 -15.465396 -4.107588 6.0052223 -23.456682 17.839315 9.2386055 -15.829934 9.260955 -0.9219234 4.3475637 -13.100225 17.86689 26.705837 6.087244 7.7960954 -4.135938 17.150816 16.327322 -11.207179 0.7842221 5.804947 4.230244 27.094557 -7.489123 -10.654126 18.882975 -15.627895 3.870298 12.305571 4.8165298 -11.602487 4.0991025 -0.84394103 8.423713 22.064396 11.8612175 22.905735 -5.4373493 -20.985052 1.8367972 -9.252114 -0.9234095 7.0327516 -2.9034297 35.164318 8.067155 -10.90745 -0.2929331 9.278638 13.364644 9.847157 -4.101232 -3.7722344 2.2209895 14.192253 13.543462 -2.972204 -0.8955024 -13.778738 2.564127 -12.063767 -0.18547256 1.5354543 -5.412573 5.726157 -11.011427 3.4022534 -1.7636251 7.7694664 6.8060265 2.086241 8.642292 0.26321945 10.171211 1.7767879 1.2447176 2.1351318 2.4324014 2.3831 -0.8955709 7.107373 15.879675 6.835488 -1.4047881 -4.434043 0.83376646 -0.30640948 10.579912 3.0787356 -2.2716112 -10.473216 -5.1274614 -6.7119226 9.327943 -2.4024622 1.4668994 6.0556693 -8.774692 -3.3831182 -3.245485 0.6513079 11.573183 -4.034438 -12.695409 -11.935455 2.5881672 6.7754493 4.350751 0.945794 2.8111446 4.4544764 3.4566832 -3.6393893 0.88610315 14.491718 -0.41849148 -16.391571 -7.3578224 -5.452093 -3.6820247 -1.882404 -1.6489552 10.933016 4.062704 1.2182297 -8.467201 -2.5988963 -2.3634722 4.087314 4.0392346 -8.722281 6.803854 9.877226 11.085108 -0.3289131 -18.271748 -8.8661995 4.5560203 -9.795062 -7.347459 4.128767 -0.1303864 2.2849336 -5.4614425 9.894454 5.1410804 11.13082 -1.5348525 1.0955771 1.257065 0.30865842 0.7726083 18.977032 18.879276 -0.8934943 -8.323855 8.359846 7.279812 2.0461226 -4.552158 1.8233682 -0.8914015 12.162529 -10.595815 -7.901452 -5.8552737 15.222066 5.0820475 4.0686297 -6.101291 21.11413 -1.3341025 5.634375 -16.540491 -1.9735754 -4.9458914 10.273562 4.7546935

N-methylacetamide is a monocarboxylic acid amide that is the N-methyl derivative of acetamide. It has a role as a metabolite. It is a member of acetamides and a monocarboxylic acid amide. It derives from an acetamide.

-0.8406647 -0.066841945 -0.4105202 -0.91430163 -0.16023166 -0.9989768 0.33576125 0.2622436 0.10238842 0.7511895 1.1264454 -0.21296558 0.56887895 -1.4125156 0.2923519 -0.80443317 0.24088621 -1.4121399 -1.6382759 1.0900921 -0.4434207 -2.332828 -1.441447 -1.0035436 -0.5900208 -0.7462523 1.3711079 0.817749 -0.2345775 -2.3671606 0.6681079 -0.9433851 0.2887297 1.9023832 0.849376 1.8357584 0.037438124 1.4176236 0.99770886 0.6409372 0.15755329 1.5281732 -0.3884535 -0.27067685 -0.15636781 -0.118030354 0.4108522 0.43954676 -0.20247522 2.206704 1.5735222 -0.71961284 1.0758034 1.2533716 1.5882676 -0.1299653 0.91368806 0.98906446 -0.2777029 -0.59979284 0.9570092 0.013445597 1.727877 0.9144954 -1.6289401 1.3953276 1.0802766 0.011101574 0.05613695 0.5396773 0.3762055 0.5940443 -2.6630666 0.10272035 -1.1279098 -0.34002855 -1.9799874 -0.4529134 0.9196514 1.0955603 -1.7747742 -0.74960655 -1.1048954 1.8024979 1.1198851 -1.7359803 0.04513654 -0.3239458 1.0967951 0.87665635 -1.1585996 0.82642806 -0.045254946 2.493734 -0.09275729 0.46115786 1.3933687 -0.19504529 0.016260535 -0.41782176 1.0908196 -0.48107028 -0.96082854 -0.5285743 -0.46580186 -0.36271554 -1.2091787 -1.1581938 0.034576625 1.4582691 -1.1794857 -0.46166587 -1.7392848 -0.031864777 0.72290516 -1.1746122 0.68541217 1.6517236 -0.032605354 1.23546 0.18483198 0.21594922 0.43112004 -0.6321062 0.907886 -1.256488 2.6369984 0.91646105 -0.32199347 1.7036116 0.6685024 0.7562038 -2.6153743 2.8712094 0.43291134 -0.39253378 -0.58605343 -0.1914947 3.8732429 1.641428 -0.3341949 -0.79989856 -0.44340983 0.8029543 1.4882389 -3.0272455 -0.5968602 1.7077222 -1.5409644 -0.04933302 -0.7873048 0.16119017 -1.7974012 1.3819759 1.061657 -1.0448778 1.2842011 0.49705338 1.9525995 -0.7893989 -2.4744203 -0.23032315 -1.4614311 -0.8129921 0.8602573 -0.3816207 1.4940742 2.197079 -2.393151 -0.3508733 0.69884825 1.3783673 1.3465666 0.6608053 -0.17643823 -0.85466397 2.4469728 2.8849583 -1.2962987 -1.4813023 -0.009981781 -0.112287916 -0.38837278 1.1530144 0.29101473 -0.058275513 -1.3139921 0.5673928 -0.074958146 0.3073178 1.3344796 0.5053898 0.22500916 -0.27839592 0.44399124 -0.09167573 0.92199636 0.21170077 0.8515141 0.13148686 -0.8636822 -0.32942143 0.59340495 1.7665184 -1.3474203 -0.45128483 0.90105027 0.86241746 0.29878342 0.8761219 -0.21450269 0.16985935 0.13979894 -0.39082718 0.6290878 1.0439608 -1.005447 -0.010014858 0.23794888 0.5405382 0.405534 0.9900632 -1.3656708 0.4956016 -0.7995367 0.38982585 0.57803 1.1674426 -0.72680867 1.148993 -0.8665556 0.7817588 -1.6666434 -0.60184395 0.93510854 0.9669335 -0.6140362 -0.46142465 -0.8262764 -0.48709264 0.981088 1.7266415 0.9732161 -1.0101763 -0.04852525 -0.5860517 0.3231988 0.048700523 -0.8393135 0.3650537 0.53803587 0.64069194 0.84296054 0.4004869 -0.8495272 -0.17936087 0.58767533 -0.82913506 0.33534208 -0.23147689 0.1980507 -0.8647317 -0.9163835 -0.85533184 -0.43457305 0.5660495 0.290184 1.0685079 1.7216166 -0.47301197 0.17768203 -0.5473938 1.0933639 1.4106956 0.66619694 -1.0139357 0.09925051 0.7508398 0.741318 0.93279284 -2.0111082 0.44474822 0.3795063 0.5818863 1.5955226 -0.99810034 0.43084 0.7774987 1.0892247 -0.17225142 2.799295 -0.6402032 1.614731 -1.1064473 -0.63422906 -2.643553 -0.7754456 0.44505897 1.0433537 0.87484264

Rubiarboside G 28-acetate is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as an antineoplastic agent and a plant metabolite. It is an acetate ester, a diol, a beta-D-glucoside, a pentacyclic triterpenoid, a triterpenoid saponin and a disaccharide derivative.

5.305573 12.824212 3.2543375 -3.6225524 -7.088158 -24.518635 -4.345026 -2.8430035 16.586199 13.027806 8.461655 -13.310751 -11.699125 21.949793 8.371045 -0.39527845 19.259542 -11.1588955 -34.73426 15.153347 -10.296107 -28.678474 -19.073637 -4.257036 -20.649933 5.26591 1.4387568 24.453362 1.5360142 -14.141924 4.7290154 0.4864245 -0.8996278 14.972258 30.56401 -0.731548 -6.336739 14.469603 -6.173589 -1.1874679 -18.403803 8.966948 14.8272 -5.1589417 -6.466041 -2.9172728 0.8021366 5.942097 -1.914012 24.37057 14.470501 -11.945473 14.549866 0.54335326 17.392775 10.008809 -3.6015115 17.232784 -5.626105 -2.7520795 12.396768 -16.177135 -3.093795 24.227264 -10.684288 -5.638046 7.954958 9.06994 1.9636564 -13.5629425 -7.830882 7.2910767 -20.756018 2.6417613 6.576309 -9.887389 -17.223326 25.138357 3.5408592 9.7126 -10.310227 -7.8581233 -5.2337003 12.202224 6.343106 -8.582474 13.871324 -3.3058953 22.120441 -8.562961 3.4803255 -3.317052 -3.9948103 3.8931656 -3.286921 3.6377 9.943494 8.913078 -6.317989 -8.7907295 9.786658 -12.894674 -19.453466 1.3021247 15.07943 11.351735 -7.812428 -10.823077 -3.9468915 14.913303 -15.909096 9.149283 6.5086837 -4.6742053 23.259499 -15.267244 -4.4367313 3.4533753 17.215164 16.882044 13.251886 6.646807 -16.117928 -5.4371185 15.474609 -34.92098 26.411894 11.6272335 -15.521294 17.808767 3.354932 5.211944 -23.243177 17.11776 32.209167 10.724077 10.292147 1.8425035 25.818327 22.869915 -15.676806 1.1709201 2.4797492 6.285308 23.173018 -17.18401 -16.968426 20.015364 -16.877937 1.3549242 3.273032 0.96169066 -19.701128 6.5409517 5.890524 3.969642 22.397375 15.641938 28.138765 -10.747381 -23.226177 3.8003566 -13.835882 -6.3907657 -10.166277 -1.1118953 38.90212 11.497261 -19.156384 -3.9480186 12.04039 19.392803 7.0051107 1.041142 -6.6044497 -3.6166584 11.3849535 21.062113 -6.524363 1.3585584 -14.776272 8.2939825 -18.936806 -0.93870777 7.362029 -3.5717156 -3.1378915 -4.1060696 4.12718 0.718685 14.752526 12.717025 7.015821 -2.6233597 8.922617 7.725577 11.026211 1.2328277 3.945321 7.299572 4.040727 2.341938 11.269127 23.030516 9.48519 4.7935777 5.984297 -0.96769315 3.514107 14.76402 3.9680324 -4.649104 -17.193304 -12.313488 -3.1470072 11.0272045 -0.27039486 -1.8285458 6.792632 -2.840851 2.9548633 -8.956112 -6.9950747 9.16798 -4.542622 -20.141184 -13.0627 6.098269 7.6509647 10.161675 3.8435717 4.888579 6.8123846 -3.3435946 0.8061936 5.36566 17.21266 -1.0312629 -15.367527 -17.791252 -11.077429 1.2375059 -6.73709 3.6069415 1.8199394 -0.23361106 -1.3109156 0.89402014 -5.828064 -10.4316 4.8796577 4.1598163 -10.588428 4.849376 7.884248 18.274738 4.074823 -17.751873 -3.7832103 5.873358 -15.830933 -2.7737195 -4.259951 1.3722577 -1.6070205 -8.5717945 9.879139 2.1108594 12.996627 -5.2420363 1.7328827 -1.627098 -2.720851 11.551953 23.379175 13.539868 -2.3260288 -4.590086 4.062839 -0.8996061 -9.988714 -7.2842665 0.29422215 1.3333279 8.894547 -15.363327 -17.988525 -5.559856 21.371183 7.8705125 9.637352 -6.7552724 34.80717 2.2000031 -2.3118894 -30.12086 -0.86681724 -7.052442 9.769535 11.531249

2''-acetylpaeonoside is a kaempferol O-glucoside that is the 2''-acetyl derivative of kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside (paeonoside). Isolated from Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester, a dihydroxyflavone and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.

-3.584182 9.638419 2.57905 -3.3853722 0.33194643 -25.877888 -4.432596 3.1992328 11.060647 3.7527542 6.9800777 -12.638637 -8.430923 17.953781 11.016251 -3.1225214 9.853781 -7.529412 -32.437965 14.245183 -8.188057 -18.106285 -9.352862 -10.834845 -6.2554193 -0.16528717 0.5009826 12.78536 -1.3369051 -6.8444796 1.4864445 -1.4521936 6.9938626 9.80185 15.735859 3.5912592 -3.657159 10.851361 4.3872714 -2.3511147 -9.9837265 6.070119 -2.6618042 -6.833321 0.5330541 -2.1885502 6.9680786 2.1766317 2.172794 23.97669 12.283509 -2.6070645 9.986519 5.0705132 10.664359 1.8255507 -9.006042 1.8242973 -6.38498 -2.7395513 -0.16924483 -7.72993 -2.1553946 5.4362803 -6.276004 0.55075747 4.087295 3.9932954 -2.3480217 -1.6474113 3.7298782 3.2951005 -8.119963 5.647306 -2.268429 -9.594756 -20.856127 20.673159 6.516841 9.263467 -5.694817 -11.050379 -3.4203837 2.130432 4.9914 -2.4750292 7.108907 -0.0644657 16.119461 -8.261707 -2.512094 -8.487843 -1.523307 2.13918 1.245584 -4.887886 9.566599 2.963903 -5.1181297 -2.6150246 6.4784226 -8.0862055 -18.17299 -2.301244 12.561631 6.176695 -0.37096596 -4.0891275 4.4131784 2.5885985 -9.970993 3.291288 0.5954447 -2.9703112 20.260897 -12.427388 -2.7508175 3.1192496 12.276536 14.198062 11.903232 3.0384607 -14.603509 -6.3441253 12.3808975 -23.27131 17.703741 12.46068 -15.021741 8.614404 3.0745199 4.9669476 -17.308657 13.69669 28.607216 10.497222 2.863718 -7.1379156 15.707651 19.34649 -10.224267 -2.3309283 0.8216162 9.307681 29.967884 -13.444901 -7.3512836 13.485617 -15.986856 2.2373316 17.061571 -0.6772579 -22.391193 5.0329604 -4.738174 8.119031 20.375076 9.28324 17.019413 -12.536074 -17.62737 1.8501108 -8.411611 -5.7333746 14.512463 -4.7886815 34.852116 11.286154 -11.032757 -3.3297 7.4992867 12.328169 13.374226 -4.301131 -1.1096293 -0.4737336 14.796736 10.690774 -6.8003983 1.8088003 -4.429098 0.032680944 -18.192371 -3.1656716 4.301321 -5.2137527 -3.75037 -3.030288 1.092649 -0.47196165 12.491271 3.3233526 2.8681123 6.482877 -6.0803227 4.3808727 6.087415 -0.30222 -1.2083112 -0.38283378 1.5774822 -10.155933 6.6141906 13.8902 3.6426294 -1.0689651 -4.0984693 -1.0022234 4.844244 9.2097 -1.0623094 3.1415281 -6.599946 -3.4349153 0.2576497 9.122631 -3.2362602 4.573614 3.2774982 -9.315434 -0.6858955 -9.54052 -7.164754 4.9926047 -8.880733 -9.117044 0.7786449 -0.11262532 7.287789 -1.5515162 4.645372 11.831819 5.354806 -1.1985626 -7.2057414 -0.30589867 7.9264417 0.31274754 -12.257842 -7.2340693 -2.390778 -7.5733237 -5.666957 -1.2205166 8.898725 -0.38613278 5.1120815 -5.9601617 -5.734124 0.007236071 3.406742 9.017528 -2.1263096 3.886053 1.7372699 6.840965 2.6929905 -18.15339 -3.4977622 -3.9828362 -7.295266 -10.136112 -2.3702605 4.270866 -7.307912 -3.740808 3.895549 3.9265256 7.9250903 3.5532393 5.481836 -2.4817429 -0.08095113 13.047662 22.985752 10.443239 3.4232469 -1.4603302 7.7051606 3.240182 -8.737916 -10.641231 -4.6211996 6.598656 12.596477 -12.286936 -0.6202368 -4.4549375 17.743992 5.6124096 4.592458 -3.0603907 22.86777 -3.2928784 6.457489 -17.18858 0.7347422 -5.3612823 8.48506 7.6648474

3,4-dihydroxymandelate is a hydroxy monocarboxylic acid anion that is the conjugate base of 3,4-dihydroxymandelic acid. It has a role as a human metabolite. It is a conjugate base of a 3,4-dihydroxymandelic acid.

-1.2399715 2.279377 -0.060774118 -2.720092 -0.81195784 -5.7269235 -2.0741258 1.446629 -1.6421796 1.1171939 4.4663434 -4.22891 0.8641276 3.215855 2.2832236 0.10511569 0.3612259 0.16950032 -5.7589035 2.5323894 -3.9342499 -4.402738 -0.091080844 -4.3219867 0.43842536 0.30395034 0.77984303 3.8313098 -1.5038607 -2.4577541 -0.9168294 -2.9484591 1.6282042 2.351174 0.6406972 2.3710344 0.3210069 1.740323 -0.39067268 2.0062265 -2.7118645 0.45279914 0.64684373 -2.1758246 -0.43080553 -0.14654492 3.894941 -0.99812603 -0.5709959 4.0762763 4.4837904 1.0353458 1.2493097 1.6401821 -0.15139449 1.0431266 -2.0148575 -0.96492434 -1.4179416 -0.33201855 -1.711042 -1.5028254 0.11534622 0.92857105 -0.87488735 0.079472214 1.4661279 -0.10167332 -0.8334134 1.8295871 2.2547061 1.9328893 -1.187443 0.024029717 -2.8765025 -2.2717433 -3.397447 3.1426666 2.7744708 3.757304 0.054338604 -3.5195913 -0.45319706 -0.70473135 0.68802 -2.3297017 0.022017222 0.6959418 4.1067295 0.028189361 -0.8822648 -3.671301 -1.231302 1.3427695 0.228764 2.1709807 0.90922976 -0.13263269 -4.7028775 -0.27241182 1.6074998 -3.0431814 -4.499206 -2.6720061 2.2032454 -0.33197266 -1.8288059 -1.3933789 0.5714502 -0.7877643 -2.1258535 -3.0954564 -1.9189072 0.05817602 4.465992 -2.230111 1.6694547 -0.68897516 1.1533923 2.83058 1.9015181 -0.4552113 -4.087937 -1.7063901 3.4314644 -2.957924 2.6240356 4.9323688 -1.728815 0.1253641 1.9906077 0.9992714 -5.062273 -0.2925159 4.68618 2.675408 -1.5564238 -2.9136617 3.8508036 1.3136777 -2.058847 -0.65165 -0.0743908 3.2245884 6.7097063 -4.5813894 -0.25888574 0.73362553 -2.3530855 1.2221979 3.6338768 -1.6147891 -7.521272 0.8533988 -0.61151326 1.5619084 4.3402233 0.8138998 -0.33548698 -3.3222418 -1.9762415 0.5423235 -0.16410792 -2.9342694 3.0535026 -3.0182285 6.874861 1.8273383 -1.7119223 -1.7463838 -0.8753445 1.5708158 3.1774943 -0.6235869 1.0238372 -1.0782753 3.3999794 1.2993094 -2.489493 -0.6898092 3.5599496 -1.5844486 -5.588351 -0.5876843 1.8878148 -1.1093656 -3.4365547 1.5936238 0.1298348 1.7799047 4.015365 1.4729713 0.8692934 -0.6604926 -4.5180464 0.5141021 3.1926196 -0.0644609 -1.1234784 -1.705448 -0.7183425 -3.6947773 2.20401 2.4127715 -0.06585867 -0.9696302 0.41162372 -0.5476956 3.5636773 1.7740365 0.10314867 1.9666605 -0.4947024 0.4244852 2.2426255 0.48301512 -2.9517336 1.5977452 0.5179994 -1.7902075 1.6724825 -2.693194 -2.9230862 -0.10772989 -5.41788 -1.0223987 2.6103015 -0.06769373 -1.3430442 -1.0890803 2.2400017 5.144004 -0.08209458 -1.1328927 -0.91791373 -0.6334473 -0.60346013 0.13645868 -0.4099386 -1.4832091 1.332172 -2.0621734 -2.0217366 -0.44337976 2.3524048 -1.5646882 -0.09474988 0.7249636 -1.8751144 1.5868487 2.2622662 4.5286736 0.3380202 2.0780706 -2.7321212 -0.22029881 1.8559457 -3.634835 0.9459424 -1.7389371 0.44699368 -2.9118712 -1.7434918 1.2006724 -3.4229765 0.5668978 0.45123172 0.8111251 2.403006 0.9030004 1.6933126 -0.77666324 -0.050639436 5.799612 5.6403513 -1.0528857 2.5346038 1.5511231 -0.04943365 -0.33797568 -4.361663 -3.4799087 -2.8901205 2.5666268 4.351636 -2.600964 1.6378809 0.11007853 3.6458037 0.54954934 3.0507848 0.37969545 4.076883 -2.5060105 -0.069319144 -3.5080657 0.3510758 -1.2240915 3.1581922 1.5259825

N-hydroxy-PhIP is an imidazopyridine that is 1H--imidazo[4,5-b]pyridine which is substituted at positions 1, 2, and 6 by methyl, hydoxyamino, and phenyl groups, respectively. The active metabolite of the dietary carcinogen PhIP. It has a role as a carcinogenic agent, a mutagen, a genotoxin, a human xenobiotic metabolite, a mouse metabolite, a rat metabolite and a neurotoxin. It is an imidazopyridine and a hydroxylamine. It derives from a PhIP.

-2.0402906 5.6731353 -1.9246647 -3.6310937 2.3831055 -4.725324 -7.5729046 4.28741 -3.047553 2.5880826 5.2618856 -6.7233696 0.10972052 9.292581 4.067457 -3.1542528 1.647001 0.29916102 -7.972189 4.389258 -5.1194763 0.0011152029 -1.6526371 -4.030263 -1.2884058 -0.6713207 -0.42604917 4.3804827 -1.801454 -4.4701858 -0.14533381 0.5792558 2.7626357 3.5791776 0.98921496 3.3540442 2.9760954 1.1162378 1.245185 -1.2371396 -1.8166221 2.622508 -0.2642239 -1.9120814 -3.3065283 -0.92462534 7.3220305 -3.0986931 1.071374 1.9825982 5.299175 -0.88720757 2.4743211 2.7186542 -1.996013 -1.2196015 -1.3465656 -3.815336 -6.3651633 -2.0080392 -0.00878983 -0.5017978 1.2214388 1.1943334 -1.3923373 1.1675754 -2.1686082 1.1031992 -2.302299 2.9203813 -0.23151314 1.258169 -3.8912818 -0.15278032 -2.5758867 0.41598487 -4.073025 5.034693 4.6565614 5.7812605 1.5539439 -2.8069792 1.4496456 1.9933946 -2.4870808 -0.29014152 1.8384469 -2.0269709 5.900902 -3.1664932 -3.3189836 -6.878153 0.61656773 -0.4875725 1.1227387 1.6861364 -0.69000584 0.028178789 -4.426633 1.24666 -2.7052617 -2.7414808 -3.7328844 -1.0857313 3.3974214 -0.2176551 1.2644279 -2.6652133 -0.026181422 2.785608 -3.0550678 -3.0098908 -3.7491846 -4.180112 6.5013084 -4.6658487 3.5310209 2.8335538 2.7426443 5.6471868 2.6486688 -2.0161335 -5.3989773 0.1552034 7.515603 -3.866617 6.620125 4.3242283 -0.2540313 1.125643 3.9532146 1.2638031 -7.176123 2.1758885 7.072041 2.4700491 -2.28822 -5.9486103 2.4957492 5.9798565 -1.206764 -0.97253966 0.2668641 4.8651347 8.376962 -4.8614836 -2.2900274 2.373221 -7.0908637 1.0726309 9.298766 -3.878148 -11.553975 1.6336609 -3.2822604 -1.5213208 2.4818044 1.0701392 2.068106 -7.7296414 -0.7707701 -0.89484775 -6.411131 -2.1485918 5.3014035 -4.7755694 8.842051 2.8645709 -0.96070164 -2.5868993 -0.96512526 -2.5560095 7.871113 -1.9429595 3.8331645 -3.2562249 2.8645775 -0.18426561 -3.4977653 -0.06211129 6.2471085 -1.3921899 -2.1279392 -1.9405744 5.5395503 -1.1200147 -5.373495 3.6202292 -2.339752 -0.2539 9.275175 -2.4217243 -1.4805706 -2.797065 -4.29818 -2.0909784 -0.83626807 -1.9538738 -0.26457527 -1.1321329 4.9187927 -7.257144 0.73407984 1.4330237 -0.5607114 3.6204593 0.79397506 -1.8606695 7.7127204 3.0456839 -0.6019443 7.942175 2.8482862 6.3760104 4.1884046 3.522882 -0.8300969 4.535502 -2.9178717 -2.882027 2.1934066 -11.5008335 -5.4994874 -3.8739903 -6.1065974 1.0112758 6.974535 -5.152135 1.782809 -4.1574645 -1.6236986 7.1066008 1.1616651 -2.6946435 -1.5878315 0.56859285 -2.2377143 0.32888946 2.5935533 0.46196505 0.78572893 -6.8344703 -4.71001 -0.3439692 0.68533766 -1.1095135 4.352947 -0.08462376 -3.4161806 2.0165143 2.047132 5.055555 6.2766476 -0.55434465 -4.3817554 0.75297225 3.8842404 -4.680347 0.766949 -6.2806163 -1.2459375 -2.7600598 -7.191936 4.6042404 -6.232921 -0.13959795 -2.7984047 1.8347067 0.96403503 4.92375 2.8434494 -1.1343148 2.2283092 7.4895163 10.23186 -4.8001513 4.368987 3.5595813 -0.7444571 -0.97994775 -4.1441083 -5.0737433 -2.9595113 6.31968 3.412531 -2.2773774 3.551697 -0.9525908 2.1202028 -2.008717 2.0048413 0.7736541 5.352372 -3.7384405 1.5208001 -3.6346972 0.07492638 2.8905945 -0.094685934 2.2050753

(-)-(7R,7'R,8S,8'S)-4'-hydroxy-3,3',4,5,5'-pentamethoxy-7,9':7',9-diepoxylignane is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 3,4,5-trimethoxyphenyl and a 4-hydroxy-3,5-dimethoxyphenyl group at positions 4 and 1 respectively. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of methoxybenzenes, a member of phenols and a furofuran.

-4.478631 3.4370606 -1.105196 -0.94654155 -2.378963 -10.010199 -9.596758 -4.766897 1.4734273 4.0820637 12.182713 -10.836449 -0.35651207 19.687315 9.235355 3.6390617 7.316114 -1.005495 -17.505838 11.76014 -2.3444211 -5.1889625 -0.5917406 -7.153375 -5.924378 0.5350245 -3.4267864 15.772113 0.025253307 -0.44433075 8.804267 -2.6631944 6.935425 8.632332 4.649761 2.4251995 -1.2380325 4.0227737 -1.7303486 -6.0619197 -3.8061376 7.1032515 -3.281577 -7.9282947 7.5773296 -13.511105 9.710468 -9.632082 3.2934594 10.436268 7.923127 -8.131651 6.7571516 3.781569 3.6202714 4.23779 -6.163954 -0.44625527 -6.492193 -3.3237858 -4.8122582 -5.467063 -7.301079 10.657142 2.3983047 -10.124405 4.858881 2.0444717 3.761178 1.6483369 0.55758643 -0.14112672 -0.45500267 3.7938437 -0.18140315 -4.776002 -14.032664 16.169596 10.197733 7.90994 -2.9089665 -6.4076915 -1.6460903 -1.0782131 2.5262394 -4.2936807 -4.605752 -7.347487 17.658403 -5.0692225 -3.5760155 -5.98032 2.2696064 -0.19640313 0.97873753 4.1901326 4.109572 -0.09220739 0.8684617 -2.7160337 2.758343 -12.803671 -10.458637 -4.0245876 7.5171833 6.4955525 -0.98243123 -13.153621 3.2038333 3.852944 -5.865257 -1.4650729 -4.48674 -0.786611 13.605327 -4.895544 -0.38586295 -0.061725996 4.011379 3.4780076 8.015478 2.0489924 -4.0743985 -2.0116336 11.955018 -16.408138 11.19048 6.9197817 -10.948088 5.1276593 0.90259826 1.2721257 -12.521851 3.7718253 13.081203 7.466132 2.5519717 -0.67871493 5.8295183 11.144561 -5.8606186 -1.4824833 -3.95136 3.5150707 9.969265 -10.77469 -2.112745 2.7098017 -8.764956 3.9183736 6.9576874 -1.8743492 -15.555867 4.3149767 -2.1120436 7.4853706 10.929165 0.714401 4.9059806 -10.030602 -11.914535 -0.6108323 -2.972216 -3.6509147 10.489949 -4.8573375 13.396709 10.595645 -6.1832647 -5.1839395 3.7985106 4.045383 7.128905 -3.4221873 3.0752742 -2.712712 5.187296 7.327372 -6.58267 2.5782313 0.7069512 1.8139641 -10.847987 -5.637822 6.980917 -3.9675527 -2.9884923 0.25346515 2.5102334 2.3911812 0.52678716 -3.15338 4.0612803 0.81144106 -4.588856 1.0269651 3.4277015 -5.771921 1.9137062 -0.8792055 5.4438562 -2.626195 5.5640607 7.830906 4.3230586 -0.042735748 -3.8715863 -0.43935913 3.194911 5.334415 -3.9812908 1.5379258 -2.2067645 -5.807071 2.5760396 4.0881014 3.0478392 6.326573 -0.015037715 -3.2276294 8.038946 -11.9965515 -6.9751143 2.3335073 -6.4741645 -5.898391 6.724686 -1.9375614 -0.6134198 -4.920694 5.2746263 10.764147 0.8975289 -1.8179998 -1.195935 2.4422224 -3.9371455 2.8853695 -3.2162583 -2.969113 -0.40213528 -5.9764805 -3.6287842 -0.5892845 3.362795 -0.42756692 4.000546 -0.9185291 -1.9460008 -0.9856503 -1.266615 6.0824986 7.183425 1.693907 -4.1969967 0.54319084 1.1855181 -10.162092 -0.10463999 -2.3640623 -5.430314 -6.23831 -4.4564133 4.2173004 -7.444014 -1.3624277 -4.6329665 1.2998213 -0.26831642 6.2865286 2.4877164 -7.498172 1.4876317 8.337223 15.257822 -2.8127747 7.331487 4.643418 4.400108 1.1155945 -13.804074 -7.956794 -10.901535 10.047392 9.4114275 -8.6291065 2.5411358 -3.0443544 9.283317 -0.5515275 -0.0743193 -0.26866338 14.22142 -5.527523 4.4909186 -7.868767 -1.6746597 -5.154958 2.1027236 9.064128

SC560 is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-methoxyphenyl, trifluoromethyl and 4-chlorophenyl groups, respectively. Unlike many members of the diaryl heterocycle class of cyclooxygenase (COX) inhibitors, SC-560 is selective for COX-1. It has a role as a cyclooxygenase 1 inhibitor, a non-steroidal anti-inflammatory drug, an apoptosis inducer, an antineoplastic agent and an angiogenesis modulating agent. It is a member of pyrazoles, an organofluorine compound, an aromatic ether and a member of monochlorobenzenes.

-3.935864 6.4964366 -3.6713605 -1.9374917 3.439032 -6.3364224 -13.27529 0.831625 -5.1946855 2.7776155 9.140354 -7.1345177 -0.040158644 12.889136 1.1682844 0.4690794 4.80121 -0.08976741 -12.672249 7.181348 -9.628582 0.9153844 3.2293143 -7.6125574 -2.2953255 -1.7125762 -1.170155 7.6707087 -0.68160033 -2.751481 -2.4201815 1.6802977 5.991558 6.8223915 -2.979693 5.781306 9.005955 0.63112503 -0.65567964 -2.0909033 -3.815642 1.3021322 1.6280351 -5.3585443 -4.261007 -5.6802783 11.182424 -8.30485 0.77748966 0.4640707 7.6892085 4.1725407 6.1270432 0.67601347 -2.9510098 2.5047708 -3.2637422 -8.460928 -7.1057305 -2.1106737 1.0903838 0.4147815 -0.94456637 1.437818 0.3688997 1.0383731 0.877691 0.14594862 0.3341891 5.156704 -0.21702366 4.050962 1.4136338 1.9904947 -3.849046 -2.057981 -1.9430404 6.3552856 11.042004 5.196562 6.98255 -4.437055 1.737679 -1.7958666 0.14272651 -3.3379903 1.8241866 -0.11851446 12.3365 -2.2953105 -6.5724173 -12.842377 2.4126246 0.45571768 2.0190675 3.1376684 1.6469398 -0.344553 -7.1633296 3.56568 -0.55626976 -3.7557628 -3.282584 -2.501105 1.1436443 4.5799184 0.33447415 -1.3106012 1.275124 5.635151 -4.5702095 -5.2167873 -3.3177247 -5.2819815 4.1180663 -4.7790914 0.16726226 2.4122012 0.2268926 3.376608 3.6969328 -5.9047685 -6.7055244 -2.1838102 5.7969055 -6.2126746 7.793792 7.8165464 0.64302266 3.9362147 6.0550666 -1.8754094 -12.175027 4.5542107 8.911952 6.3907676 -1.9453399 -5.091448 0.8380982 4.000005 -1.3079947 1.6077096 2.798691 5.8758082 11.920661 -12.121941 -4.5748787 5.0779333 -7.8425884 2.9305813 8.964644 -8.628094 -9.681411 4.6284804 -3.2178698 -1.2275596 4.7289004 2.825557 -0.57451975 -6.8592215 1.2848964 -2.360103 -6.2294683 -1.334759 3.6678965 -5.484926 14.277408 2.876339 -3.685495 -4.1434917 -1.5321208 -2.6670132 11.258062 -1.969184 8.792919 -7.532414 7.247076 -1.6141126 -5.636095 3.2727137 11.585169 1.5141239 -3.8526192 -3.9812098 8.025712 0.12833026 -10.375134 4.183405 0.008444879 1.6108208 13.477494 -1.8056489 -0.62870497 -6.9279885 -4.6076846 -2.7715828 2.4501963 -3.7024236 -2.4462256 1.8493679 5.20856 -7.9986906 1.6060677 1.0973834 0.557537 3.926776 -3.604782 -3.78808 9.111445 3.422834 -3.7746077 8.955391 3.6782136 6.1898637 8.093965 4.6804395 -3.9676785 6.2794623 -5.9366684 -3.5162494 6.9350348 -14.02796 -9.282798 -7.3761916 -8.046824 -0.2961995 7.4918866 -5.049697 4.137582 -3.9174883 4.948622 15.305209 3.846822 -4.1080565 -2.4334705 2.5062256 -3.7432718 3.8589602 2.2352476 0.030200597 0.8451997 -6.1857924 -3.9184332 5.3440824 -1.8304901 -2.2832396 8.173919 2.5936117 -8.407402 2.162966 1.6846805 10.001173 11.069419 -2.2890255 -9.900982 0.015866816 3.5128498 -5.358672 1.1116729 -7.6489596 -2.3181896 0.20958498 -7.1404133 4.92773 -9.397073 -3.8362517 -2.5568933 0.50125337 0.6039234 5.302162 4.601772 -3.2143362 2.6739519 8.396334 17.130808 -7.737011 4.271326 5.6055713 -1.4649439 -1.7741942 -11.221524 -6.917892 -9.903705 9.232942 4.0960913 -1.3762698 2.5848978 -5.601652 2.5685725 0.69973713 3.2025816 4.540538 8.890386 -6.0238466 4.9117723 -6.089127 0.2680586 7.6554656 1.9481515 5.2396708

Mo(V)-molybdopterin cytosine dinucleotide is molybdopterin cytosine dinucleotide with coordinated molybdenum. It is a molybdopterin cytosine dinucleotide and a molybdenum coordination entity. It is a conjugate acid of a Mo(V)-molybdopterin cytosine dinucleotide(2-).

0.60362446 18.66876 -4.384044 8.417076 3.3388464 -20.43173 0.21024865 7.565928 10.962387 6.746154 6.713512 -15.154147 -4.244599 16.558886 0.120427445 -5.9377017 2.4674115 0.0030523837 -28.293102 14.432512 -12.737812 -9.059695 -16.09169 -3.8563578 -12.483312 4.0048475 -4.7914677 4.8172383 -0.74059516 -10.461743 -0.36181358 -0.75538194 7.1840353 14.169153 18.71512 2.2349997 0.35933888 7.2922225 1.3959033 -5.9359655 -3.216851 6.2684646 -10.989596 -6.649475 -11.539237 -0.07877281 4.3168454 3.2890873 -0.85412174 5.6364202 14.336929 -5.696649 7.476117 10.424512 13.233135 -5.2485647 -2.343817 -4.3681297 -11.424216 -6.017297 6.6604733 -2.1699522 6.06074 9.46778 -7.831847 0.3504839 4.0032573 12.800369 0.80533016 -2.6656632 3.9322715 5.2291265 -21.42533 -0.36043203 1.7724358 -2.5848587 -16.028854 14.249009 9.950712 8.352296 -1.2296786 -14.298505 -0.9405316 8.956305 -3.3003523 -0.8643707 16.360699 8.191009 9.413943 -8.502296 -3.8093777 -5.322345 4.835288 1.5054183 -11.457001 5.2454443 14.494052 -5.239866 4.5203943 -1.9717348 7.470581 0.65358907 -19.336004 -0.17713238 10.080661 -2.9325938 11.690246 2.166105 2.9847093 14.096935 -10.679677 -2.9513626 -6.060986 -4.982337 20.230667 -1.9215736 0.45627302 -5.848342 13.130111 9.4779005 15.826249 -4.778608 -27.953249 -4.166538 12.657095 -15.197774 26.44723 8.338324 -3.0916114 20.915375 8.257571 0.7517578 -18.23055 13.526391 31.402935 -0.0066974163 15.437711 1.4234697 17.167427 17.057747 0.04636714 -6.2539496 4.5884566 11.123088 25.467571 -1.9852018 -6.6876073 23.714058 -15.956178 3.3076885 15.018129 1.5396516 -33.660156 -0.8551154 -5.23482 4.459149 26.746782 12.844082 13.958035 -12.578744 -6.7438507 -1.7090371 -26.475285 -2.335577 9.738772 -11.847719 30.90719 11.509956 -10.547715 -5.2446427 5.180602 2.4682648 14.162807 -9.510222 2.4279187 -3.9084635 19.220585 7.3753376 9.34256 9.606089 -6.9295554 -0.58815217 -3.9708874 -9.375589 12.709998 -10.091724 -0.8657964 -2.3283672 10.483146 -10.108661 17.174316 9.384525 2.0560443 0.098673105 -8.454609 11.699446 6.3524966 -5.331421 -4.9112215 -0.68726337 -3.409304 -13.726827 11.836996 16.919645 9.690228 5.55205 2.6115563 -11.047096 8.352028 9.655709 4.101217 10.755343 2.3775935 8.007601 5.3424473 10.557226 2.6207473 8.982485 4.541262 -5.5648637 -3.0994608 -28.019659 -4.5016284 4.6839294 -16.261559 -15.6564665 -6.8223696 -10.550917 5.9699965 -6.376118 1.8030498 12.143084 1.3045442 2.3315082 -2.2797663 -0.04892072 15.79276 -2.6331863 -1.5054963 -5.252037 6.6368823 -12.298061 -7.824638 -2.4092395 5.108958 -6.818935 5.0017605 -7.8119006 -0.48724928 -1.7781179 12.721353 7.716297 2.6962466 11.001483 4.209424 14.743486 0.85610265 -21.896704 -6.0674596 -0.7566296 -4.7759414 -5.853657 -7.7089424 2.5499606 -0.88169944 -4.5887027 6.492608 2.4457195 6.54094 2.1916761 2.2857118 8.902636 8.469673 -5.229053 17.824394 6.9598656 8.898428 -8.014058 1.9283494 0.6659794 3.1459594 -13.421268 -9.249802 2.9141135 13.083685 -15.731664 -4.611446 -5.118477 7.040454 -3.8088877 2.867968 -12.313954 20.425406 -9.144791 3.1688778 -13.5250845 -5.290411 1.7778648 4.099026 4.9757485

(R)-dihydrolipoic acid is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.

-0.045279644 0.9662852 -0.0011939704 -2.856605 0.20132984 -4.554007 1.1058569 2.9511397 -2.4896688 2.4750664 0.59622175 -5.0110154 0.43155387 -1.1231108 -1.0938148 -2.708217 -0.32059804 0.6518472 -3.3943312 2.5587082 -3.9976401 -2.1249778 -3.3300142 -6.0750604 -1.3719164 4.0764647 1.2498933 3.4507518 -2.2932422 -3.1377888 -1.6455755 -1.5233305 0.4402902 4.3761935 2.7219973 2.1547756 -1.8727608 5.810398 -1.2435198 4.6877728 -1.474452 -2.6123693 -1.3036832 -0.03970085 -5.4461894 0.47276834 -1.465871 2.3360202 -1.8448657 2.8440738 1.4147083 1.1908728 1.0170794 3.3012183 2.52247 -1.6330723 0.7280843 0.08119945 0.28398436 -1.5807793 -0.2338599 -3.8209302 3.2338696 4.7053614 -0.7760915 1.3589423 0.22803324 -0.12548697 1.4446001 -0.7914059 1.0273634 2.2370305 -4.100046 0.8326912 -1.4912853 -1.1025946 -1.649373 0.6501546 0.071695514 1.0459491 -2.7159524 -1.6942856 -1.3372922 3.372444 1.7085359 -1.3948108 1.3716338 3.011572 2.752337 0.08892381 -0.3690389 2.9207768 0.38714576 0.9634119 -0.42839363 0.17035304 -0.35228148 -1.5269974 0.92804885 2.1071892 2.4945455 2.9940572 -2.0813494 -1.4534289 -3.0386937 0.50146204 0.016606376 1.6756625 0.73672175 4.4360166 -0.5013847 0.82571447 -4.3519416 -0.18226647 -0.52644575 -1.4672794 1.5506744 1.565412 1.400254 4.2459497 3.8980396 1.4176959 -3.202595 0.31965473 -0.6676849 -4.3226414 3.6277413 4.085041 -0.09426807 1.4466747 5.034755 -2.119478 -2.5576532 1.9256499 3.0910144 -1.6722385 0.3787163 0.8734711 8.283364 -0.8966483 -3.6211822 0.5355358 2.482195 3.9384298 4.6396546 -6.299579 -2.437633 3.980039 -3.7371233 2.3617275 0.06622256 -0.013753399 -4.2616024 1.7009122 -1.0856403 0.5714666 4.584177 4.084778 5.7173014 0.016925268 -4.5520663 0.17875327 -2.263471 -3.187406 1.8915049 -1.9982462 3.5366082 2.876358 -1.6569982 1.7116889 0.72508895 2.334506 0.107614025 0.21143517 -1.377039 -1.0177768 7.339248 3.8742006 -4.729411 -5.9455576 2.5848951 -1.746937 -1.2634907 1.5058258 5.022027 1.8437929 -1.3654964 0.0836007 2.6387277 3.5946696 4.5868735 5.6428623 -1.5769303 -1.3846916 -2.6632419 1.6405487 2.235876 3.0478458 2.2772706 -0.30660564 -3.7301524 -0.26653388 3.4346793 3.8123682 -0.28828737 -3.6785836 0.7846663 0.6406234 0.8263617 1.6330506 -0.26722062 0.9333745 0.51570165 -2.7169309 2.8759465 -0.05026725 -3.9180603 -0.81166285 4.3309727 -1.4499164 -0.77890784 2.965771 -2.657011 3.0985036 -8.340519 -0.51642245 -3.7469542 2.6510031 -3.0938344 3.1386802 -0.49274296 -0.018842049 -4.2060065 -2.1178355 1.7765062 0.3029351 4.7013555 -0.047245607 -2.0973125 0.15006231 1.2099552 -0.9161063 -0.30223852 -1.235633 1.6316216 -0.95394856 -0.20220327 -2.029136 -2.9919524 1.5903642 4.2047834 1.4469104 -0.28971073 3.4863026 -0.35823113 0.0007060766 3.1977823 -4.8141303 -1.4070694 -0.56216735 -0.20723188 -3.7670567 0.11211386 -1.6206754 2.1406834 1.0645342 3.3973634 -0.7896774 3.3626902 -2.59113 -2.964332 0.25799802 3.7222254 1.078476 2.2293558 2.8446767 -1.1343465 -1.4723018 -0.92260885 -1.9116015 -2.033984 0.18176118 -1.359743 -2.1851127 4.245712 -0.8939264 -0.2057562 -0.35264942 2.8972888 0.4565236 5.785071 -1.2865986 3.0759459 -1.9185925 -1.5057358 -5.582813 0.29962447 0.2018334 4.8522744 3.2654731

3-oxooctanoyl-CoA(4-) is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxooctanoyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxooctanoyl-CoA.

8.378608 19.44229 7.0432425 -8.41381 6.7431846 -24.373146 -4.299655 16.921246 4.6066885 13.73237 17.609735 -14.588954 -1.4202168 5.8348684 4.9502454 -11.688275 5.292721 -0.4706533 -31.312477 11.563987 -21.930344 -19.923395 -18.18351 -18.009663 -16.338413 8.558332 4.7355266 17.781326 -9.071808 -16.816292 -1.8256891 -4.229559 2.2199407 16.142036 18.587929 9.215092 3.4498816 21.138542 -0.16271403 7.5892067 -14.570871 -1.3627839 -3.2312152 -8.495772 -18.651691 1.7311808 8.112257 -0.32392907 -4.348031 8.214361 23.452475 -0.6880422 14.300915 11.598175 19.078264 -5.9344993 3.682297 -3.0442917 -9.059904 -11.671253 5.5470448 -13.2015 9.15423 14.051268 -2.530857 -0.46640027 7.9060655 1.4075487 6.244527 1.9859668 1.0835865 7.625392 -20.393251 7.573478 -2.46321 1.7615389 -19.465614 7.368822 6.345559 6.2542105 -9.222845 -12.3485565 -1.9486119 8.452814 3.4473255 -2.781514 12.349416 9.457743 16.713387 -9.022052 -3.9110503 0.99348664 6.884442 3.8541746 -8.078951 0.8101104 15.93747 -2.3943996 6.092734 3.8548281 10.245888 8.637202 -11.363622 -2.0519276 -4.961333 -2.935226 0.7715157 -3.2733614 8.182924 23.126467 -18.855196 -4.520534 -13.789151 -2.2830174 15.491131 0.78113323 -2.2184558 0.82554716 14.232391 13.844861 20.993824 -3.177197 -25.351372 -1.8028033 11.936786 -25.106024 29.701872 17.266806 -1.3348662 21.581057 14.703648 -1.1937895 -18.502468 19.721924 25.513086 2.2000532 8.439027 0.02915501 29.00206 15.766714 -1.1372964 -6.091265 3.118974 17.667114 28.000797 -24.628256 -4.7999144 27.20529 -22.148401 3.47121 14.957674 2.147058 -23.341389 1.2366207 -6.129089 5.2292385 18.99419 21.240412 24.579369 -11.145977 -16.009928 3.2626288 -20.752333 -12.359173 10.34685 -12.861059 27.355188 13.10578 -20.027231 0.43538573 7.778845 13.966534 11.357239 -6.405255 1.1151961 -6.800524 25.794012 11.416483 -0.68300897 -8.526102 2.9411511 -0.54727674 -8.633561 -2.7156773 12.972432 1.1355392 -4.4554634 -2.3419058 3.6688843 1.1504799 15.188295 15.083116 2.325768 -2.9331906 -8.456466 4.0675797 3.5612364 -1.8727546 -2.5227408 -2.0378578 -11.559765 -11.44577 11.633411 18.28304 2.4550438 2.858349 3.1652598 -2.0865173 13.136672 14.185133 1.4352684 2.1985075 1.1639537 1.798852 -0.107258536 10.707831 -6.001075 5.452945 14.2227745 -0.3377974 -2.8336823 -5.5290265 -10.611436 8.404696 -19.26563 -9.57162 -4.3550167 0.4928686 -0.7341386 -1.7709497 -0.9978478 13.289878 -7.194518 -8.272445 2.245367 2.2025547 20.273113 -5.2109003 -3.0520713 -4.3640013 8.196526 0.09413452 -1.2788203 -7.1571636 13.267055 -1.722706 3.9199378 -5.827125 -4.2370176 -0.20695533 15.509067 7.9431567 5.139075 -0.46853262 -2.6562653 7.559979 6.49762 -19.359571 -5.4324026 -5.93586 0.050067708 -10.136404 -2.6597662 -4.410738 8.112168 -3.4527361 5.297727 2.8078728 11.055366 -7.337177 -0.8689664 5.929697 16.051254 1.0246582 22.145208 5.9410324 -1.545606 -13.821572 0.8710678 3.1922336 1.2206608 -6.563322 -8.973573 -0.17302927 14.5962925 -7.8101053 0.8114251 -8.572892 8.883667 -4.7863607 19.41099 1.2375674 15.500089 -6.7826743 4.906924 -18.506845 -1.9367301 9.094964 6.8708897 9.349839

Callysponginol sulfate A is an organic sodium salt which is the monosodium salt of callysponginol sulfonic acid A. It is isolated from the marine sponge Callyspongia truncata as a membrane type 1 matrix metalloproteinase (MT1-MMP) inhibitor. It has a role as a metabolite and a matrix metalloproteinase inhibitor. It contains a callysponginol sulfate A(1-).

2.0871618 3.7574415 1.0126263 -5.810493 0.27692726 -6.9862304 -5.270454 5.3706884 -5.6267986 6.5456634 8.715695 -9.458625 2.929353 -1.4042541 -0.2052578 -7.326653 -1.2299986 6.9301486 -15.012262 1.4667267 -5.4885626 -2.7038534 -0.25862363 -14.648338 -3.8467898 6.6627927 -0.48416328 11.184972 -9.547146 -7.5869384 -0.8094107 -5.958114 -2.381076 9.0682535 9.550453 6.864562 -6.7905226 15.901317 -2.403222 6.178504 -1.6293771 -10.013761 0.19821693 -0.32904294 -12.448259 0.39080518 0.064141765 1.9438012 -4.2296357 6.6447463 9.870254 5.2452536 8.551131 8.846021 2.2900767 -6.202772 -0.2907743 -0.12416959 0.4780092 -5.5307446 -1.3619921 -12.031023 -0.9127059 13.964753 3.9792604 1.9529969 1.162481 -1.8079871 4.293792 -2.842634 2.9575942 -2.3834162 -5.2501535 4.8333387 -4.8042116 -0.18189546 -3.7354448 8.348089 4.579866 5.534233 -5.6023808 -1.9346739 -0.42083633 12.091383 -0.008498654 -2.4061997 0.0013996959 4.6323643 14.498403 -5.780529 2.687641 4.226679 3.7042994 -0.8204372 -0.64039755 -0.027172565 4.50457 -2.6506379 3.9266598 9.446336 3.9493096 5.815798 -6.99177 0.58413863 -9.96769 6.1754475 0.36986336 0.13920295 3.727032 9.967623 -9.349973 5.483816 -8.408726 -5.0006638 1.4179648 2.2018232 -3.0189176 5.3799124 5.591201 13.436958 15.135931 1.9362332 -6.0011945 -3.2119656 6.3967757 -16.563038 10.919677 11.563739 0.08789211 7.8100924 12.347575 -10.182858 -3.1357756 3.5201435 7.30074 -4.2428927 7.4788675 1.4820579 13.953728 0.50108624 -8.551414 1.9932097 2.9093196 3.7876675 14.605371 -14.54861 -8.675949 13.045078 -7.787877 -0.4736196 2.9833417 -4.3094907 -5.867234 1.8608431 -2.7883399 4.782084 4.4179964 10.089621 14.47649 1.5434393 -10.304689 3.9421537 -6.214767 -4.961483 8.023523 -1.2234787 7.071684 10.575359 -5.4526105 6.5149517 5.1071663 10.1238365 0.19122164 -0.11997138 -1.5686294 -0.058692705 17.541794 6.2289963 -13.198871 -13.662204 0.7946129 5.1327095 -5.487025 0.8372318 7.756539 7.37905 -3.7570975 0.7976799 7.710266 9.602111 5.4169106 15.763463 -1.5619003 -0.60923797 -1.0796381 1.2491958 4.082652 7.694322 7.0032167 0.48005503 -7.5916758 -2.8358562 5.988199 4.9401436 2.9698217 -7.143347 0.59827155 -1.147325 2.8527977 1.4597648 -7.0187917 1.3984007 4.8965263 -9.396129 4.002156 -1.9504193 -6.3680677 -2.772422 9.099605 -3.8509548 -4.717208 6.211668 -7.099703 5.5293145 -19.252737 1.3937979 -6.1408 0.41079813 -5.6034493 9.4381695 0.98063004 6.3444233 -4.9832754 -2.654003 1.0919826 0.3306413 12.575403 -0.379038 -7.813932 -2.0939314 -0.41664183 -5.455105 3.0306664 -2.9947112 1.1994572 4.5009604 5.283822 -4.3202753 -6.534927 8.757369 6.1866274 0.42870724 0.5855416 3.7962828 0.2602171 -3.945159 7.962997 -9.22962 -6.369896 -5.2433977 3.158175 -6.2383904 -0.86851716 -4.8794885 5.3084817 -2.2815187 3.5018313 -4.6976876 8.953564 -2.3962593 -4.2461076 -5.6032424 1.5238743 9.922898 4.732519 11.574687 -2.2272363 -1.8143452 8.817874 -7.4120164 -8.640919 -2.8544376 -6.1898847 -0.76124465 13.107965 3.7806346 2.860605 -2.7112372 9.47873 8.494234 13.004104 1.8831506 9.4812155 -2.2590578 4.0687017 -7.392693 3.973052 0.9084727 7.867108 5.550321

6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-) is an organophosphate oxoanion that is the trianion of 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate; major species at pH 7.3. It is an organosulfonate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate.

2.3054707 5.6965275 2.591214 -1.0451899 -0.36912715 -10.29954 -1.101958 3.1210697 4.352548 4.416709 6.237627 -3.5197399 -3.96144 3.6691544 2.234872 -4.6159587 1.6228144 -1.8699185 -11.891127 4.570519 -6.03059 -8.795372 -7.0226974 -1.3344698 -5.7505927 1.4974561 0.8656615 3.7756484 -3.535566 -3.7082744 -2.155591 -2.3959923 0.1777179 5.212066 6.757729 1.4442048 -1.4494308 6.4710336 -2.4002142 -1.1900717 -5.8263245 1.2317448 1.9300879 -0.7574353 -3.8889034 1.8453853 2.8572147 -0.028350592 -3.8625512 4.0664434 5.747573 -1.5880966 5.693399 2.0497475 4.4181995 2.4450848 -4.274181 2.6348627 -4.5153494 -2.5505085 4.9164586 -3.1529813 0.18920456 4.4393563 -1.9790182 0.19816199 2.5634089 1.7285246 2.109671 -3.2029786 0.0019316226 1.1244848 -4.6700053 1.3571203 0.6812904 -2.1004739 -6.542596 6.0549984 2.1343486 3.7189026 -0.6513622 -4.534257 -3.020944 0.5944021 -1.244915 -1.9559824 4.046166 3.4308262 6.149783 -0.11764479 0.9241421 0.30790317 -2.0320983 0.12147243 -3.2513282 2.6590085 8.432138 -0.0738446 0.13249853 0.9372244 2.6278255 1.2077405 -7.4789333 0.51996416 1.453458 0.18670881 -0.04381427 -2.7127995 2.4060833 3.6163225 -7.6153116 1.1732111 2.868827 -1.5473922 9.471659 -0.3965841 -1.2823269 -1.8416123 2.741369 6.1045833 6.635534 0.24449433 -10.430226 -2.2927427 3.3072815 -8.3032465 7.2986755 4.142558 -0.9906701 5.8790374 1.5420741 1.0881325 -4.903097 6.158003 9.433677 1.0341874 7.99687 -1.892467 7.8976517 5.032714 -2.1870136 0.1158759 0.23279141 1.3936285 9.395013 -4.343126 -3.9809349 8.827837 -3.4402726 -0.14104828 4.738538 1.2223306 -5.0483794 -2.2242334 0.814824 3.4963334 7.3284616 4.658386 6.64505 -1.2097859 -4.8956246 1.540377 -6.045289 -1.135164 1.622227 -3.508165 11.124323 1.6207255 -8.323291 -0.3900595 5.708332 6.136374 4.115995 -2.5905375 -2.8024127 0.32371318 8.109897 5.9128237 1.9929749 -1.2935319 -4.755966 3.421504 -6.3305106 -0.39833766 0.7006319 0.5291529 1.9085633 -0.5807569 2.3493953 -0.055075217 4.201501 7.008064 1.7799586 2.2794948 -1.2379454 0.64184296 5.40921 0.20386794 -2.2342916 -0.044169992 -3.5564425 -3.8214579 5.3139734 8.412081 4.116843 1.9096533 0.75126994 1.8849412 4.2024436 7.312504 -1.0788925 -1.717044 -4.1094456 -2.5916538 -1.2684608 0.22105348 0.20944633 1.0395908 3.797772 -0.14764619 -2.7137625 -3.4348435 -2.330389 4.690133 -2.1178207 -7.2991343 -2.1649058 1.3842547 1.6236544 1.2670527 0.10328403 3.507548 0.7956776 3.4034107 -0.7667106 -1.6423125 5.5502076 -1.1326345 -4.9754095 -3.5722344 0.64257914 -1.0497968 -2.9903762 -1.4297359 4.2631006 0.48115978 1.0132197 -1.0709027 -0.25305986 -1.8924004 1.5903013 1.2806408 -0.77682245 1.9612073 0.099023744 2.4557574 -1.0714837 -5.395806 -1.3843644 1.1125369 -0.81809527 -1.8234313 3.2408147 0.69171566 2.594445 -3.838478 1.0515864 0.6755978 2.331598 -0.6467836 1.8941511 0.47600242 1.6349924 1.697224 9.275101 6.3082137 1.7034752 -4.529587 2.176358 1.9018122 0.34739637 -4.609356 -4.1737456 1.3471153 6.7578115 -6.328291 -0.66786796 -2.3823552 6.007982 2.9439447 6.855662 -3.0682137 9.549609 -1.6793582 0.55155134 -6.1454973 -2.2670903 0.95927876 6.672873 4.1362906

1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine(1+) is an ammonium ion obtained by protonation of the amino group of 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine. The major species at pH 7.3. It is a conjugate acid of a 1-(4-methoxyphenyl)-N-methyl-N-[(3-methyloxetan-3-yl)methyl]methanamine.

-0.3189839 1.595159 -0.5068873 -1.8504592 -0.07071824 -1.7102705 -4.3453507 1.1025025 -1.8686959 2.56983 6.2701635 -4.667811 0.530807 6.7679687 2.423206 -1.7608826 3.1813948 0.7037983 -6.3210998 3.1899996 -1.8473585 -2.4791129 -3.212271 -3.0890348 -1.8049525 -0.017386034 -2.9010973 7.002441 -1.329143 -3.8782992 2.2262108 -1.2420268 0.5591844 3.253886 2.826899 0.9915254 0.10427063 4.292436 -0.77258956 -2.7972977 -3.1179593 1.3712149 3.7675035 -3.8630664 -1.4181764 -3.4585607 4.332693 -2.758103 -0.55495167 2.6722739 4.21338 -3.2560759 3.461053 1.2809108 -0.59269017 1.8851793 -2.61747 -0.6477748 -3.7918377 -0.32687357 -0.17335235 -1.6125602 -2.0153666 6.996359 0.052810885 -0.39992073 0.49700192 -0.67923355 0.54060686 0.85315716 -2.667525 -0.90426487 -1.928883 1.5920755 -0.2203675 0.031648308 -2.3251867 6.8976583 3.169898 4.707942 -0.55599266 -1.4955816 1.1234233 2.1471205 -0.6984749 -2.2568288 1.8539929 -3.0068696 7.178097 -2.2104034 -0.5137751 -2.0807064 -0.6293489 -1.3668901 -0.10220383 1.5811796 0.35326135 0.8620746 -1.7973137 -0.1166524 0.6262233 -4.0835996 -3.4641616 -1.1598718 2.3705487 3.7383323 1.2602956 -6.0459194 -0.019374084 4.4345746 -3.2352493 -0.9732827 -3.277535 -2.8084686 5.413311 -1.7642713 2.0176296 -0.3810341 1.2777183 4.0023427 0.9104028 1.2144761 -2.666409 0.9230743 4.7955213 -7.8441386 4.3455496 3.359289 -0.28929907 2.9784462 2.3619342 -0.7519027 -5.300503 2.2027547 4.6019664 3.1057909 1.161128 -0.23882538 3.8081808 2.8107052 -2.0665898 1.2758121 0.6679642 0.9179817 4.084516 -4.038689 -2.1817057 3.201915 -5.053853 0.88313985 3.1195135 -2.4397702 -5.8478155 1.2532601 -0.80492204 1.1176955 1.9906917 1.167396 3.7292147 -4.144135 -2.331279 -0.24395357 -2.6474211 -1.7543736 2.24709 -0.9613351 7.8749866 4.7329044 -3.216757 -1.0095825 2.836573 2.3703582 1.6295991 -0.26939604 0.1293626 -3.2230005 1.8290596 0.13246725 -5.1008763 -0.6656908 1.3787605 1.2024846 -3.733511 -1.3007106 2.2377567 0.30099395 -4.159027 2.5142374 -0.068186276 0.26327273 4.1564293 -0.735384 -1.1232455 -0.41670007 0.36345378 -1.1428154 1.9794719 -0.5249649 1.1267616 1.1565461 0.6121659 -2.6807039 1.9857498 2.9894824 1.4263119 0.18239334 0.7201276 0.6057416 1.8958311 2.4424572 -1.7009109 2.142823 0.99559385 -3.2715008 2.620423 1.5457178 -1.1110605 2.508802 -0.14838645 0.7713654 3.8099706 -6.512029 -4.0686903 -0.95539504 -3.536462 -1.4597216 2.3953457 -1.3757471 1.0273277 -0.13546103 0.9207634 4.249911 1.2860571 -1.5852786 -0.44252554 1.2255977 -0.8659069 0.26544836 -1.4858593 -1.3845936 0.71311736 -2.299165 -2.3517618 0.27626973 -2.3634841 -2.1065972 1.9553177 0.6217087 -4.233265 -0.24414729 1.0874307 2.7352843 4.0232406 1.0502372 -1.9777277 1.1002498 2.1513834 -4.016624 0.01569477 -3.8459623 -2.0713701 -1.0783858 -4.4375377 0.94089067 -2.5907698 -1.7698892 -1.5418015 0.36986226 2.8585272 2.0005066 0.4690531 -3.1911588 0.47853374 5.2428417 8.135245 -3.3035824 1.1825902 4.55365 -0.8992991 -1.2480137 -6.667862 -6.4179044 -5.174885 4.8116283 2.632402 -2.7991414 0.5324086 -0.7349803 5.130993 1.2524315 3.134144 0.026223619 7.6585693 -1.2097642 1.0384637 -5.521897 0.3377692 0.7110143 1.8414093 4.4637537

3-hydroxy-3-(methylthio)propanoyl-CoA is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(methylthio)propanoic acid. It is a conjugate acid of a 3-hydroxy-3-(methylthio)propanoyl-CoA(4-).

4.5457926 20.661182 3.734065 -5.070524 6.4335966 -24.973272 -2.2202842 13.591188 5.7969275 12.832803 14.161644 -13.801436 -1.2278852 10.075565 6.6789885 -7.0679703 7.6975126 -2.516084 -34.28747 16.191738 -20.086899 -18.155354 -19.640848 -15.493887 -16.628359 6.797251 4.239863 18.174269 -6.6592464 -14.750222 -0.61394286 0.16060835 3.2631042 17.13408 19.441578 7.296645 2.9488556 17.935305 1.1158562 2.4684777 -12.476448 2.486537 -4.95925 -6.6635847 -19.11872 -0.7325595 8.4599695 -0.1623543 -2.2210467 10.532698 19.88004 -1.064738 11.571783 10.8253565 18.935299 -4.0506845 3.296547 0.12160769 -8.555528 -13.578085 4.246018 -12.307652 12.743252 17.105898 -7.318643 -0.8413245 6.226985 2.3265307 3.697177 4.678523 0.63619924 9.128435 -21.343489 8.55427 -0.9534497 2.8255143 -18.618801 8.447609 5.060162 7.011685 -9.054732 -8.927054 -1.1887317 9.415251 2.4106288 -3.9680088 11.797903 6.166239 15.536495 -9.449928 -5.705576 -2.8341913 6.604108 4.7908244 -5.969308 0.044238508 13.929382 -3.0577953 5.1946554 2.2074358 10.183216 8.817593 -11.072767 -2.339369 0.39122096 -3.8064036 0.8721864 1.0039403 6.1132474 21.765936 -17.564964 -5.6559196 -12.122778 -2.3469145 12.941587 -3.465804 -2.8918073 2.2319376 13.108236 12.684194 15.016775 -0.67947423 -24.955719 -0.6172023 10.616542 -19.888388 29.194242 14.809666 -5.042441 20.145178 12.784834 1.9711803 -18.320654 20.201584 26.346605 -0.13285598 6.2714076 0.16274351 27.046288 16.668724 -1.2767484 -5.53216 4.2924485 17.161469 28.063992 -21.861189 -6.7330017 25.799911 -23.440306 4.664208 15.942915 0.24650735 -24.163267 4.6429877 -7.511566 5.566463 19.38062 20.516245 23.008018 -13.107882 -14.55478 0.93076426 -21.904663 -9.53988 7.6051702 -11.953467 31.802202 11.773731 -15.309794 -2.6775796 5.560949 11.757524 13.054749 -6.2827435 1.567189 -6.1938496 24.814684 10.003625 -1.6711905 -4.169347 1.7481093 -3.7255232 -6.8132234 -1.6637543 15.295979 1.8939682 -2.906956 -4.609138 3.429538 -1.7033114 16.944845 11.342761 4.0666733 -6.0131693 -4.6781793 8.081621 2.6555731 -4.2310266 -2.1873744 -3.007641 -7.3209577 -10.693448 12.806044 16.30444 2.6577592 3.9529557 2.2292588 -3.7663684 12.765934 13.101469 5.725765 4.9400306 0.14574245 5.1802797 1.9161096 13.797714 -6.5180535 9.683053 12.192782 -0.7557247 -3.298206 -9.44501 -6.9965873 8.437909 -16.630816 -10.222999 -5.5636663 2.1200624 1.6254122 -1.7440984 0.8064387 13.397325 -7.2300386 -5.0941887 -0.35947862 1.9132112 16.67826 -3.4465837 -3.4272754 -5.5131207 6.6900067 0.5552907 -1.0733572 -5.4958377 12.198001 -2.942957 1.4081317 -9.678351 -4.4843216 -2.379772 14.4393015 8.571447 5.7828894 1.6409672 -2.9150448 8.549703 4.9508185 -20.873371 -4.8851633 -1.9050686 -2.908483 -9.289984 -5.821272 -2.9043074 5.8746758 -3.2940788 10.274345 3.1829407 10.002888 -6.3674016 0.53419626 5.870927 12.956492 -1.6517986 23.720106 4.3571086 -3.2967482 -13.496848 -0.87749326 1.2115809 1.6217003 -6.6453257 -7.8800664 2.3692317 12.857443 -10.316905 -0.17580497 -5.5732327 8.987735 -5.8624244 15.038126 -5.0296903 15.339494 -7.789342 2.044819 -18.321356 -3.3568027 8.800352 7.340587 6.6034274

Cholesterol sulfate(1-) is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of cholesterol sulfate; major species at pH 7.3. It is a conjugate base of a cholesterol sulfate.

6.0095167 4.6080136 -2.9380372 -4.348853 -4.370313 -10.10541 -7.359583 0.26873744 1.6179646 10.268565 8.285402 -9.603135 -2.6214314 12.345684 3.8225744 -0.9811168 6.301374 -4.283804 -10.61233 8.243158 -12.602086 -9.116022 -10.419602 -4.157835 -10.590428 2.103112 1.0654203 18.856117 -4.5924125 -6.012453 0.57469034 1.4181625 -4.1945934 8.186717 12.694423 1.53351 -4.066156 5.773489 -9.108465 0.05952564 -4.624527 0.7673142 12.519453 1.3317575 -3.9749398 -4.8865886 6.1292057 -3.1867187 -2.9978027 8.820545 7.2410398 -3.5843124 8.763284 -0.02867572 2.3363688 6.0736046 0.93720275 6.3219643 -3.0239172 -1.7151504 6.2952456 -10.118659 -2.9104586 12.191943 -5.311251 -1.1897635 3.5667768 4.4488726 3.5567012 -4.109401 -4.65494 2.7869337 -6.157457 -1.5306294 2.4384027 -7.240247 -5.055123 12.290671 6.175398 7.6953697 -3.2615943 -1.1985205 -1.1081318 8.993304 3.4011786 -8.801407 3.8777444 -2.8817806 16.695965 -5.6290135 3.4344025 -1.582212 -4.616429 2.3961704 -2.7871726 6.9070153 0.28760046 0.76167226 -4.744887 1.4216497 -1.5425699 -7.793608 -10.147791 1.6808215 4.2936864 4.571055 -9.814287 -9.542916 -5.4773545 8.790066 -13.631773 1.5580407 3.1718483 -0.39749157 6.2632504 -4.9557605 -0.17534226 0.78487074 5.6237645 11.899928 7.355399 4.349085 -5.113895 -3.9238613 8.377839 -13.893194 12.799942 5.9979467 -4.9231462 8.719293 8.779048 -1.0899837 -9.53302 3.2225153 6.87653 1.4138156 8.122163 3.9732404 10.4065275 6.9752965 -9.933507 1.1904182 0.23272356 5.057214 4.073769 -7.9506035 -6.6508417 7.017027 -5.7399406 0.40551752 -2.8941047 -5.7598896 -5.423508 1.4240808 5.573851 -2.5304534 4.935608 5.1155243 7.485265 -2.1599004 -7.7573805 2.4619799 -8.64232 -4.5055957 -10.912498 -3.3685205 8.457438 1.5049655 -6.4836535 -2.2702386 1.2054802 6.4889035 1.1165869 2.6319232 -3.3089855 -3.82568 2.7747326 12.840201 -5.3186955 -2.4280663 -1.6237903 11.506143 -6.9153585 -0.16520531 7.1212406 2.6402237 -1.1028479 1.6022714 4.723377 6.988173 8.2567215 10.8671875 5.721049 -5.7430906 1.5435125 -0.51038146 8.06197 2.3394828 2.6620433 3.6903844 2.3829997 -3.1143413 10.232243 10.615358 5.930743 6.7980165 3.0717087 0.064163014 2.788667 8.040613 -2.0871904 -4.213236 -8.343749 -6.6217856 0.6520219 3.3656046 1.170073 -5.107328 -2.1587439 -0.38639086 3.304062 -6.314242 -6.2191577 1.1276661 -1.4891227 -8.813577 -4.013549 3.0879948 -0.9869405 8.994552 -0.082529604 1.7220807 4.731705 -1.8486104 4.876209 2.5381408 6.7756476 0.9130722 -1.3444533 -8.531569 -6.3938107 -1.9241478 -1.8902177 1.4988114 -4.7500253 1.8314798 1.2809122 3.68494 -3.8189735 -5.7768974 2.8768601 2.6947496 -0.7061955 3.1202734 -2.0383127 6.887475 6.468635 -5.420068 1.1441762 3.4416337 -5.0693865 2.1434433 -4.3988028 0.8603149 -4.364518 -4.287211 1.3113132 -1.6641425 5.811267 0.29390323 -1.8546557 -4.7247887 -5.2708807 9.990292 11.5664425 -2.4672177 0.6848179 -2.612167 1.2308718 -9.050898 -12.368971 -3.6981215 -1.7931805 3.530579 6.5290966 -9.549194 -10.137555 -2.374949 12.545799 5.4501343 6.8290815 -0.5408746 15.103105 -3.3480587 -4.4923806 -13.7918625 -0.34997755 -2.9591575 2.9689145 5.6433315

Hexacosanedioate(2-) is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of hexacosanedioic acid; major species at pH 7.3. It is a conjugate base of a hexacosanedioic acid.

3.5979118 3.3187423 2.4879217 -9.899626 1.1848136 -6.71184 -2.161916 8.635119 -6.2340975 4.0960274 5.405938 -9.748072 0.7639002 -6.005734 -4.0194077 -7.0276203 -3.247143 6.8922663 -9.058703 -1.4739172 -8.168844 -5.25529 -1.5764753 -17.541695 -2.2049742 11.763513 1.8336608 9.867614 -6.8516474 -6.806511 -0.9692348 -8.243925 0.58964133 7.6674037 7.1369953 6.530352 -6.6131635 18.929003 -2.9983785 12.279685 -4.311682 -12.323952 0.5151485 -1.4405442 -12.792143 0.3356986 -4.124157 3.5167577 -2.3510313 6.94608 9.764221 4.376227 8.063201 8.71375 6.689837 -8.755518 2.8841455 -3.2527242 0.97724485 -2.6516888 -1.7259512 -12.715591 -0.2055187 13.672604 7.767617 0.2594206 -1.0300282 -1.575596 4.7682333 -3.6939402 0.67429376 -1.6842865 -5.4921746 6.321728 -4.4928274 -0.80000514 -0.67214125 4.9048014 0.4918855 1.459039 -8.516392 -5.438976 -0.25917438 7.071809 3.0182545 -0.13636443 2.8698635 6.105111 11.506838 -6.0562673 2.2682705 10.3478565 6.2890344 -0.9347426 -0.1700755 -1.7779549 2.0537462 -0.9235045 5.5204353 9.605363 7.153925 5.263371 -6.3959236 -1.7909071 -12.861633 6.62515 2.4249816 0.7142259 5.885418 10.880305 -5.4510617 8.798548 -9.919922 -0.9899837 2.305299 -1.4743795 0.8162325 2.7082944 7.1222425 12.031361 15.515696 3.6826346 -9.909466 -1.5712906 3.2553258 -16.975693 7.4844666 12.523345 2.7233768 6.0202565 14.364403 -10.422471 -4.1215653 3.8309197 7.395232 -2.5838027 7.1961465 2.8017645 17.74948 -2.4823732 -8.249418 1.9522089 1.0241326 7.9111176 13.984484 -18.544418 -6.263514 13.666906 -8.7963915 1.9659246 4.5346246 -0.032936905 -8.3164625 1.8310242 -7.0659103 4.990347 8.6764965 12.367149 17.329863 0.5441246 -13.594829 3.6303601 -6.8214884 -10.08658 9.216191 -0.61246884 6.1757 12.079074 -5.846644 9.86449 4.3520207 9.037796 -1.6550653 1.0681955 -2.2063875 -1.8688312 15.972549 5.8661585 -14.35067 -17.113712 4.038832 1.5915675 -5.8535333 2.31456 8.652916 5.211129 -3.9582026 1.8652066 6.55426 13.003501 5.1531844 16.440142 -4.732889 -0.30918545 -4.520212 2.281561 0.84944016 9.8481245 6.629297 0.44704294 -11.740941 -1.4972098 5.013729 6.1473093 1.3244914 -11.641104 2.1503878 1.6803769 0.6162579 1.3235795 -5.8611517 -1.3251052 6.2647038 -12.011778 2.300883 -3.6051497 -11.553009 -3.520074 10.68169 -3.471281 -3.6029692 6.847004 -7.5381927 6.224909 -23.205688 1.8926705 -4.1555624 0.54399073 -9.899905 9.379819 -1.6192086 2.3304067 -8.949164 -5.4147406 1.2569436 0.87299865 15.160711 0.026917309 -3.7664542 3.278573 0.43930689 -4.785798 2.562174 -3.7422056 4.7130327 3.2165372 3.985888 -1.7488253 -5.2905807 8.529887 8.887633 -1.5623574 -2.7295601 3.269449 0.71544176 -2.8424468 8.318134 -10.252449 -8.559156 -7.1371965 2.5230079 -8.419548 1.0975595 -5.141341 5.7752123 0.2593159 -0.25179636 -9.487495 9.790273 -4.6996274 -8.673279 -3.2273192 5.4917545 5.892795 0.1845358 13.153872 -3.8479698 -5.9542956 6.131654 -6.4860754 -7.524173 -2.0706906 -4.347933 -6.1636777 10.708262 4.3469267 2.458183 -0.28502947 7.79861 6.2298064 13.43124 3.8868747 6.5511403 0.66336584 3.6167376 -9.136106 7.7554445 -0.86937106 8.183907 7.0251665

DdTTP is a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2',3'-dideoxyribonucleoside 5'-triphosphate. It is a conjugate acid of a ddTTP(4-).

5.954739 13.31653 -2.9158876 0.8691205 2.3769348 -11.141755 2.4312472 9.765594 8.870188 2.739279 6.517708 -7.028732 -1.849576 12.475994 0.6755798 -2.3910792 6.348565 0.92908466 -17.632113 10.87352 -7.6813297 -9.240387 -11.191973 -2.7934587 -8.824915 0.12618758 -1.6172303 10.171646 -2.9915128 -6.456698 -0.6125648 2.4837232 3.864801 6.3790817 11.159366 3.2222035 3.8079102 6.860541 -3.563697 -4.1439533 -3.9220605 5.8699093 -0.38048664 -6.4795613 -8.82294 1.4009892 5.006749 -0.9839736 1.7421227 -0.06385182 10.328632 -3.947146 4.058077 6.046205 7.240724 -4.4277883 -2.336212 -3.8603325 -8.010609 -4.74122 2.137998 -2.9531484 5.7311363 9.116392 -3.7410085 1.658624 0.35831004 2.9193769 6.039616 0.18015921 1.9104401 3.952897 -10.867223 3.8349175 1.3939259 -0.8751162 -9.988665 8.339712 4.899223 4.0569444 -2.653658 -6.613024 1.834813 2.9248264 -4.028422 -2.4705293 10.124505 2.1843626 9.072337 -7.674543 -2.8123446 -0.64899105 3.50785 0.47838533 -6.009666 2.55431 7.801991 -2.9619522 4.5956464 -0.14994434 4.371445 1.6893187 -11.51769 -1.7863101 3.2583597 -1.3729762 1.9377848 -3.382568 2.3075194 10.837799 -8.120757 -2.5430534 -1.1068375 0.2792859 10.09557 -2.1011674 -0.3029447 -2.247852 6.711832 4.876034 7.8641663 1.3734803 -17.30401 -0.79847825 6.1149893 -11.15076 14.233074 6.8480644 -0.5357862 10.782637 5.8987603 2.7734947 -13.021411 9.335568 17.481451 0.36451828 12.69801 2.976215 11.530956 11.612438 1.6101396 -2.3872418 -1.6725252 6.5773463 14.002661 -7.242815 -2.6679316 15.937664 -10.2330065 2.0416448 8.795112 2.4577813 -17.91651 -0.6712453 -2.0430672 4.1826677 12.116687 10.729007 8.327027 -5.8615017 -6.051819 0.35726985 -18.357618 -1.7466948 1.8934823 -8.548477 17.238197 3.9792383 -7.6735525 -4.0374117 4.6095667 5.292137 9.124491 -4.7930794 -2.338903 -4.118407 12.153377 5.372967 5.5068717 5.022774 -3.275641 0.9808445 -3.676232 -1.111151 6.761898 -1.5660365 2.0618758 -2.2464 0.81858325 -3.4006815 6.9017897 6.775696 3.6926048 -3.3404462 -3.8041534 5.7419605 2.7926702 -4.621814 -5.912155 0.44559905 -5.2825804 -6.4411306 7.089105 8.140415 6.438734 5.4534717 0.08858068 -3.1778772 5.5841 8.560344 4.131794 1.621382 -2.445181 3.37682 -0.9122234 2.8297224 0.0010887682 4.704318 5.1680284 -2.161477 -4.678556 -8.159791 -4.160239 2.6975868 -4.928246 -8.438265 -3.7430298 -1.9624187 0.19450524 -3.5021913 -0.22751512 5.7091765 0.28889444 1.7464058 -5.1333547 -2.2729623 7.200705 -1.8172485 -2.5920784 -4.1973243 1.7987916 -5.05739 -4.101885 -2.3415947 5.637602 -2.7155826 0.6006628 -2.1706917 -0.3064331 -1.5606567 4.8733034 4.2193813 3.1622849 1.9434252 -0.70218706 6.1486034 -0.26503807 -11.265713 -3.258517 0.328808 -2.7752445 -1.8266945 -4.1605663 0.1719428 0.24020043 -3.6831517 2.2437668 -2.2067173 0.35008892 -1.8016826 1.5918851 3.1854496 3.8436065 -6.799852 10.758768 4.184248 -0.38373432 -9.327564 -0.90278614 0.7085327 1.5842811 -7.6297903 -6.797748 1.0751088 3.642861 -10.312674 -1.4758974 -3.6312594 5.077143 -1.1006145 0.04087539 -6.5142922 10.020255 -6.091407 0.33783877 -7.1433554 -5.21191 2.134892 2.2351642 6.108569

Balsalazide disodium is the dihydrate of the disodium salt of balsalazide. A prodrug, releasing the anti-inflammatory 5-aminosalicylic acid (mesalazine) in the large intestine, it is used in the treatment of ulcerative colitis. It has a role as a gastrointestinal drug, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is an organic sodium salt and a hydrate. It contains a balsalazide(2-). It derives from a balsalazide.

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Aflatoxin M1 8,9-epoxide is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.

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D-serine is the R-enantiomer of serine. It has a role as a NMDA receptor agonist, a human metabolite and an Escherichia coli metabolite. It is a D-alpha-amino acid and a serine. It is a conjugate base of a D-serinium. It is a conjugate acid of a D-serinate. It is an enantiomer of a L-serine. It is a tautomer of a D-serine zwitterion.

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4-coumarate is a coumarate that is the conjugate base of 4-coumaric acid. It has a role as a plant metabolite. It is a conjugate base of a 4-coumaric acid.

0.5409628 3.5740554 -0.824737 -2.6881962 -0.2428195 -5.554874 -4.106448 2.0705993 -3.2659404 2.501982 5.9107604 -4.5020843 2.2654307 2.5452423 2.0362365 -1.5746982 1.4596449 0.3815486 -5.1106124 2.8175113 -2.750722 -2.309229 0.06825566 -5.299312 -1.0997676 -0.29329595 1.530095 5.4227138 -2.2924628 -3.294434 -1.2904016 -0.9817252 1.8036151 1.7305772 2.0230365 3.1677506 2.0000827 1.5531428 0.7383714 1.8988304 -1.2393249 0.96136785 0.6030183 -2.2856274 -0.33813632 0.37913325 3.3199441 -1.9328365 -1.6582155 0.11672459 3.9190612 0.8241537 0.1529275 1.935334 -0.89333457 -0.7283229 -2.602518 -1.2175547 -0.7079962 -0.08302244 -0.322367 0.37442002 -0.8700944 0.32851714 -1.1644046 2.0894856 0.48169422 0.7780392 0.35140216 -1.060941 2.0760336 0.8771623 -1.9145992 -0.07800032 -2.1075857 -1.9975911 -4.149336 3.4063954 4.102564 4.236777 0.5130252 -2.9444492 -0.10200512 0.31508127 -0.4247047 -1.5910485 -2.8357053 -0.46587786 3.0110257 -1.4000821 -0.5067309 -3.035533 0.8356653 0.650528 -0.17044543 -0.30215245 0.73364323 -1.7459244 -4.767912 0.58255464 0.27111474 -2.4574652 -2.9661648 -1.6568675 1.0591223 0.7972828 -0.27377537 -2.1431267 1.6106272 0.48893616 -0.9361084 -1.7024107 -3.1340346 -3.0291705 3.7962918 -1.6530391 1.2482882 2.4604158 1.1418595 3.8234096 2.0804815 -1.6543386 -0.8937923 -1.4461908 3.9409988 -3.5098214 2.4531734 4.0996056 -1.076128 0.26520392 1.5949365 -0.20195042 -4.678196 0.3587819 3.100538 2.3220716 -0.69642 -4.039278 2.7519417 2.9204743 0.29655445 0.9825594 -0.16667786 1.9613732 4.9909544 -5.538075 -2.237057 2.072137 -1.9102429 0.16442233 3.1901019 -2.5232484 -5.4113655 0.89274853 0.052579954 -0.038514197 1.1169004 0.38436145 1.7018203 -3.310635 -1.7455442 0.40509093 0.19749485 -1.4776933 4.3220162 -1.545734 4.8620586 3.429164 -2.202731 -1.5115982 -0.21154489 1.6523312 2.675408 0.101658575 0.4087663 -0.85933906 3.777519 -0.19738981 -2.3412733 -0.19855529 3.922119 -2.2168016 -5.1122065 -1.6636219 0.99834913 -0.006491378 -4.605561 0.32752818 -1.2956963 -0.3384983 4.4799223 0.3405074 0.99054384 -0.096129894 -1.7915019 0.72830456 4.6478305 -0.759326 0.55106986 -0.28111362 -0.17930686 -3.5478168 0.5625252 1.8475705 0.092319205 -0.21645558 1.5676433 -2.2487 4.4811897 0.446564 -1.1196692 3.9319754 2.4821982 -0.490695 3.9131591 -0.25000468 -1.1024445 -0.5195011 0.5692222 -1.621314 1.1750889 -1.8291973 -5.4902344 -0.038896494 -3.2989366 1.9547361 2.1516242 -0.06316063 0.7083617 -0.85662884 1.340352 5.181936 0.8161933 -1.2259285 -1.887895 -1.7441666 -1.7164407 -0.8206612 -0.9315355 -1.1396453 -0.21757273 -2.4218354 -1.3664929 0.14197461 0.247906 -0.928795 0.43150473 0.9312195 -2.634483 1.5548401 1.6128103 2.963458 0.8432116 0.2073395 -2.3072922 -1.2169323 3.232829 -1.7726079 -0.011698142 -3.9318068 0.24256383 -3.10458 -3.1059003 0.53947556 -3.866059 0.848967 1.4667833 0.24230322 0.79436845 0.7829199 0.6312765 -0.77296704 1.3474184 4.6909113 2.9577916 -0.28330678 1.8991677 2.9556239 -0.032506227 -0.2104688 -4.769307 -1.5721393 -1.4121586 3.2611818 1.0967565 -1.4372853 2.3776317 -0.39800906 2.0180886 1.7570068 1.4165655 0.58268213 2.053985 -1.2303277 0.86540926 -2.0738864 0.99287176 0.7811241 2.36238 2.7620995

D-glycero-alpha-D-manno-heptopyranose is the D-glycero-diastereomer of alpha-D-manno-heptopyranose; a key structural component of the outer cell membrane in Gram-negative bacteria, found in the conserved core oligosaccharide region.

-1.7464443 5.2137685 1.9723643 -1.0886577 -1.0585282 -9.908968 0.03521944 -0.6726386 4.730309 1.3923082 -0.5731804 -2.9766123 -5.0923624 3.5621192 1.2124424 0.2763204 2.1332798 -3.2891572 -12.171379 5.28129 -3.390147 -7.2990775 -4.9577003 -3.0001147 -3.77455 2.179639 1.3701364 2.7312052 1.0667076 -2.8813255 1.8190613 -1.9548994 0.9331367 4.2384024 8.221324 0.7875198 -2.4007752 4.417492 0.25457788 0.31301874 -5.687575 0.8849104 -0.903971 -0.015011579 -2.14583 -0.020743871 -0.5416234 3.8518362 -1.5933852 10.183037 3.1445413 -0.81685966 4.166576 -0.109678134 5.6037292 0.74400645 -0.773151 5.3408713 -1.2322795 -1.2758983 1.9970858 -4.333387 1.8766688 3.7378705 -2.6228518 -0.6988528 3.1402984 2.4686732 -1.4443004 -3.1785145 0.43991908 3.0955734 -3.358593 1.214918 0.10180564 -2.4016345 -6.0927405 5.4830804 -0.016922832 1.1834054 -4.1668615 -3.7851765 -1.688446 1.3297486 2.6711216 -1.5102388 5.24136 1.5340402 4.7535543 -1.2430078 -0.1400277 -2.116085 -0.8153733 0.827743 0.20236225 -0.29228425 3.1588838 1.9224361 -0.6261944 -1.3495309 4.4028006 -0.518328 -6.3872094 -1.198174 5.378918 1.2548637 -1.0845313 4.114149 0.8728708 0.7900709 -3.3864825 1.4034649 1.9686093 -1.5799527 6.878282 -4.687443 -3.2327178 2.7590466 4.9123816 3.2853014 3.4140286 1.7512224 -6.596076 -1.9914607 1.860472 -7.303067 6.121544 5.114244 -6.4036903 3.2086828 -0.054410566 2.6461983 -5.387048 6.002612 10.512156 0.89217925 1.9955032 -1.3807899 8.129843 5.306814 -3.655804 -0.06426245 2.695285 2.4424732 9.79044 -3.814679 -3.5021405 6.5168056 -5.3591723 0.6426242 3.9632285 1.7896967 -5.4002314 1.9874563 0.31633565 2.5619428 9.242158 4.5353565 8.002757 -2.866021 -7.158145 0.56813824 -3.3791509 -0.89117616 2.4369261 -0.866166 12.74859 1.776556 -3.4499874 0.5554675 3.0522454 4.9541645 3.6437438 -1.5274972 -1.7351882 1.6896911 6.5864 6.566719 -2.1418686 -0.2023338 -5.168772 -0.5987531 -5.570766 0.5925707 1.0498985 -1.8001091 2.6972704 -3.076116 2.319918 0.3243308 3.5245917 3.2861938 0.9601596 2.8942637 0.6516324 4.0219917 2.1629152 1.550053 1.004307 0.20615116 1.3676124 0.24172541 3.1095448 5.4368715 3.0329154 -0.52515507 -0.932087 -0.7943579 0.38575584 3.0837464 2.7296822 0.01389626 -3.4111085 -0.6266805 -2.3252294 3.5676148 -1.272488 0.89034545 3.0584643 -3.3896148 -0.4447188 -1.1896619 0.14058676 5.8629236 -3.0611308 -4.983515 -3.8314104 1.7859577 1.1722618 1.5613291 0.8465568 1.2239448 1.1860515 1.4953114 -0.2975523 -0.9706789 4.8720565 0.77780765 -6.0448637 -3.4283795 -2.4889507 -1.7714896 -1.5055921 -0.31479955 5.9416347 1.2074636 -0.2687686 -2.79644 -1.4047935 -0.7938306 2.8352163 2.1064575 -3.1598032 3.7454479 3.8896291 3.001438 0.7303459 -6.729798 -3.0939436 2.672057 -3.3674233 -2.5703993 1.9337175 0.7836304 0.90796 -1.2694883 3.9802632 1.1490346 4.286398 -1.0243069 0.7056334 0.6307224 -1.6853445 -0.2670086 7.3760037 8.466436 -0.43202525 -3.3309226 2.849384 2.685638 0.34814185 -0.68779856 1.342983 0.14548808 5.4650545 -3.716768 -4.0745687 -1.3213356 5.846893 2.098873 1.4474471 -3.4577885 9.109781 -2.0758417 0.6649282 -7.7283287 -1.0829394 -2.4843106 4.141444 2.247761

Thioflavine T is an organic chloride salt having 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium as the counterion. It is widely used to visualise and quantify the presence of amyloids, both in vitro and in vivo. It has a role as a fluorochrome and a histological dye. It contains a thioflavin T cation.

0.15983185 5.4472957 -5.453179 -2.812243 2.1292067 -3.2116985 -5.703338 3.0887074 -7.0606585 4.0208263 6.2865214 -7.4256854 1.8183475 11.412344 6.880826 -3.7300565 1.7235072 -0.2141443 -8.965039 4.1440606 -3.1583152 -2.4018588 0.40322486 -3.8463094 0.98930275 0.8568634 -2.8292916 4.654842 -0.4171244 -8.50152 0.6376331 0.7860777 1.5394335 5.3351574 2.495497 3.516946 -0.3510166 3.225991 0.56421375 -1.8152064 -1.8247305 2.601477 3.1829667 -4.5570836 -0.90212274 0.8495491 8.895156 -6.302215 0.09787023 0.8715618 5.5862 -3.0570443 4.372146 2.1931674 -1.6013511 0.3247797 -3.1864822 -5.515658 -4.8533106 -0.6361263 -0.8923162 0.1644921 -0.5770417 2.8192222 -4.1042585 3.8547792 -1.9952636 -0.2694618 -4.3451524 0.6610529 0.48191494 0.5029582 -2.5534794 -0.63839746 -2.1848545 -1.2761978 -4.5436196 5.2938704 8.332472 5.949827 2.9844258 -3.004806 0.6823971 0.951652 -0.1010271 0.9335774 1.8814915 -1.6174333 6.406592 -2.238542 -2.9661086 -6.7635713 -1.2115672 -0.67773896 1.4534721 2.9567454 1.037713 0.015620679 -3.482707 0.6565212 -2.8577228 -8.595705 -3.2400336 -0.16455758 2.5355725 2.0902367 0.37979776 -5.3670855 1.6436372 1.6729532 -6.0007157 -0.4702091 -6.425378 -6.048916 5.370581 -1.2209499 4.3971243 2.0102177 -2.222181 7.0692387 3.6647863 -3.1233156 -2.1938477 0.72724175 7.1192355 -8.947432 6.2585783 5.401617 0.43869913 2.914848 5.491562 -0.42209393 -8.820519 1.539866 5.798675 2.8051965 -1.1969837 -5.903926 0.5307485 3.6177351 -3.773922 1.9562243 0.32241678 0.7823365 8.458267 -3.8720481 -0.8844979 1.5298394 -5.881494 1.079569 8.040422 -6.870467 -11.19686 2.8033834 -3.7770488 -3.6606314 0.8834214 -0.53247976 0.9431443 -8.821299 2.144933 -0.05691463 -6.2574725 -0.68059015 5.94169 -2.1806526 9.141337 6.5921726 -0.5298845 -0.3552386 1.9823642 0.55092883 6.0808654 2.567956 4.141262 -2.9666667 4.708907 0.14426252 -6.4135923 1.0170774 6.579035 0.03194271 -5.6028967 -4.4103565 2.702723 -1.1333258 -8.99627 4.87454 -3.1707468 -1.1406333 9.93127 -0.71432686 -0.19750935 -0.36811343 -2.7788687 -5.1812096 1.7401891 -1.2079188 -1.3255577 0.41995656 5.061363 -9.544524 0.8990655 -0.079286605 1.5346243 2.1615071 0.47762844 -2.9413793 6.3381085 2.500723 -2.4840348 9.296659 4.6469646 3.5125916 5.8947315 3.1662624 -0.5259234 6.159053 -1.6965979 -2.8762536 2.3329232 -10.1705265 -6.2940693 -4.5615535 -4.950066 -0.3637966 7.1198807 -4.453055 3.3235488 -3.8672616 4.4736958 9.42591 2.382465 -2.9373803 -1.3369174 0.8182231 -5.7595596 0.13462025 1.3361474 -1.1736856 0.8250812 -6.6197925 -3.9266946 0.9441966 -4.2935734 -0.93613744 5.434032 0.93045235 -5.1703825 2.7686129 0.34821907 5.916887 6.202081 1.296974 -2.2388847 0.54103285 3.4997022 -0.9875526 0.24785957 -9.628084 0.35448003 -1.173753 -6.460471 4.7836723 -5.476426 1.3147967 -1.6585464 1.4502456 0.6975925 7.689574 1.171561 -1.3948412 1.9451818 8.661518 7.6425066 -7.0787086 3.3234706 8.339932 1.8064529 -2.2622144 -6.652058 -6.4515576 -3.0326402 8.77644 1.6300431 -1.6344972 6.07191 -0.9971951 2.793349 1.1574531 1.3697075 1.3867239 5.4268622 -3.2158973 2.3379695 -5.7818165 1.0993314 4.5744567 1.8143193 0.90578693

2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propan-2-ol is a member of the class of triazoles that is 2-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)-3-(trimethylsilyl)propane carrying an additional hydroxy substituent at position 2. It is a member of triazoles, a member of monofluorobenzenes, an organosilicon compound and a tertiary alcohol.

-0.673438 3.652465 -1.4122772 -1.4539597 0.434329 -3.66232 -6.270655 2.7074993 -3.2018666 5.378553 3.491536 -4.1351867 2.0192764 7.10405 1.7275629 -2.4830265 3.4778004 1.4165514 -9.55014 4.54033 -6.531386 -0.4429549 -2.7103941 -5.9469266 -4.5716777 0.47201028 -2.4775956 5.6691313 -0.30276114 -5.7295694 0.17880188 1.1709375 3.3622384 5.4439077 1.9399421 0.13596056 7.323608 3.8801517 0.768612 -1.8225693 -3.5345275 0.20649579 3.4034534 -2.7645042 -6.0661626 -1.9094132 6.203211 -4.2822022 -1.2029439 -1.1611016 5.895491 0.62964547 5.4801965 1.3968174 -0.5619243 2.1170926 -0.7970903 -4.546696 -3.6198475 -3.0873399 1.482465 -3.7601337 2.5123732 6.0831513 -0.4845009 0.71931434 -0.11722661 -2.0250356 1.0773654 1.5705312 -3.3585336 2.2485645 -3.3876042 1.2932767 -2.52997 1.7180977 -0.8063549 3.6050305 5.5649457 2.3290462 3.5484154 -0.40764484 3.30432 2.5980759 -1.3041371 -1.9141177 5.9031105 0.61716914 8.331756 -2.2955148 -4.3579655 -7.592205 1.2256941 -2.418247 -0.47251862 1.9925265 1.6154577 0.2772656 -2.8700526 1.7019892 0.31979263 -0.30747017 -1.0265293 -1.5619725 -0.017193452 2.6897972 2.4231524 0.89723855 0.91383624 8.15171 -3.83083 -1.0897056 -4.6884265 -5.522031 3.1576855 -1.5856688 1.9912468 2.7806065 1.9010209 4.406575 3.1754472 -3.7830374 -5.660957 1.1029533 3.7429984 -6.115892 7.165067 6.891078 2.967674 5.414503 4.7309003 -2.1450815 -7.7481236 2.4728837 6.7869644 2.5694346 0.089673385 -3.0686407 3.3938935 0.3943006 -0.4303434 4.120957 5.1698656 3.03334 7.651684 -9.3283615 -3.9066477 5.844286 -8.276483 1.9862616 5.212557 -6.1788387 -6.992028 3.4058218 -4.1043096 -0.7228782 1.9830666 4.1323304 3.8551674 -4.132999 2.087797 -1.0130541 -5.664172 -1.6534891 0.3327775 -4.3035436 11.736701 4.008581 -2.1727405 -0.5479017 1.4084619 -1.0970386 7.2912583 -0.12795126 6.348926 -5.6479173 5.2362504 -2.1914463 -4.5873013 0.60746855 6.6072593 -0.50391364 -0.5589807 -2.228174 7.408814 1.0984687 -7.473111 3.2744024 -1.2088525 0.24180382 12.570981 -0.7088944 -2.8633423 -5.1761055 1.467489 -1.8361213 0.17461649 -2.1311333 0.42736554 0.6723231 3.579988 -4.057323 2.1122768 0.83609337 -0.74821067 1.6009016 0.15169719 -2.8657668 7.1729755 3.2800238 0.50022364 6.933345 4.719208 5.269713 5.591342 5.0181746 -3.113397 6.2651873 -1.2771237 -0.03452162 4.6101356 -11.618732 -6.2398033 -4.3706264 -8.300121 -1.0672688 2.5931377 -1.9465494 3.5747144 -2.1505039 2.4454448 9.546893 1.1508301 -2.271541 0.13081655 3.8189838 -0.7445195 3.618401 -0.052409187 -0.96112657 3.2902603 -3.8909783 -4.204548 2.5741363 -1.1223049 -1.3390923 4.1577706 -0.28412354 -7.861176 -0.58812946 3.0188568 6.371502 9.20137 1.2989756 -4.5678244 1.602925 2.0604155 -5.1272974 -1.5299699 -6.248939 -2.8687687 1.9660774 -4.3366747 3.2231092 -3.002052 -3.7330437 -1.5160425 -0.5995748 1.4439425 2.2837806 0.06897975 0.36686948 3.3743892 4.0524697 11.191794 -6.273523 0.419258 4.5007834 -2.973181 -1.0442891 -3.39257 -4.0657444 -5.722059 4.8395486 2.3464246 -1.5132442 1.118926 -4.2896852 -0.38270566 0.45165762 5.4075136 1.712646 6.9925256 -4.530378 1.8723884 -5.8710747 0.11591677 6.148754 2.9790542 0.5916848

5-amino-5-methyl-6-{2-oxo-1,3-diazabicyclo[2.2.0]hex-4-en-6-yl}-1,3-diazinane-2,4-dione is a member of the class of azabicycloalkanes that is 1,3-diazabicyclo[2.2.0]hex-4-en-2-one substituted at position 6 by a 5-amino-5-methyl-2,4-dioxodihydropyrimidin-6-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine and an azabicycloalkane.

-2.3061788 4.8777394 -5.354365 2.6586459 -3.3414905 -0.39455283 -0.79920834 0.83663166 3.1201262 -0.18632635 -1.0249219 -3.0209928 0.67356473 5.3645377 -1.216671 -1.0278018 3.0516498 2.492245 -5.884491 2.700676 -2.2535796 -3.6035943 -2.0078266 -0.4609331 -3.3145761 0.039471567 -1.5543551 1.9559251 -1.2761183 -4.8117647 -1.9237702 -2.6527667 2.5923026 5.976847 3.7384493 1.9134105 -1.1559939 -0.4008891 -2.5546958 -0.24383749 1.6387722 2.4075058 1.8797303 -3.1778767 -3.3677619 -1.5026662 0.88789535 2.3403952 -1.120271 -1.0709723 4.626198 -2.7314827 1.721976 3.0672395 -1.5861969 -0.52203983 -0.6115653 -3.262066 -1.6298481 -0.3209527 0.64576745 0.6090616 -0.94958615 3.762421 -3.594538 0.23867582 1.73874 6.8963594 -1.5642629 -0.9047049 -1.4856516 2.697026 -2.6800275 -3.7378736 1.3900883 -4.2817397 -2.676831 4.933932 5.3085475 7.4368105 1.3622869 -3.4300058 2.5697036 6.4389024 -1.1988481 -0.5607973 3.4268427 -0.048373055 5.2423854 -4.429328 -1.8531126 0.11972331 -0.21036398 1.4743047 -4.1679306 4.610376 1.7216575 -0.008868054 -2.953534 -1.3817173 -1.2805065 -3.278649 -4.5381327 0.46704662 6.6893673 -1.0853049 3.7629344 -3.7110667 -3.479668 5.146974 -1.0909724 -2.0869856 -2.782243 -1.4790252 5.495606 -0.27588803 2.2834468 -3.12966 3.5483074 3.8069887 1.575633 -2.058846 -8.648076 -2.8178754 5.5259666 -5.7292194 7.6688924 1.0872202 2.7839475 5.566789 4.3545475 -2.52614 -4.6286817 2.0002534 9.67965 1.5873765 4.069327 0.3914992 3.7044928 7.1181245 0.21919729 -1.2437735 -0.35739154 2.6465955 6.4468355 1.2301687 -4.526088 6.3611603 -1.7195175 -1.2145511 2.7142067 0.7092923 -10.890688 -0.14553869 0.25460705 -2.3230915 6.900487 1.6646891 0.9727192 -4.9330993 -0.80347055 1.1396022 -8.273377 1.4351985 0.36026472 -4.408868 8.750472 2.958008 -6.2530417 -4.1955395 -1.0465746 0.79744494 4.9029245 -2.0440025 1.0796211 -3.0618136 2.0238233 4.216409 1.139639 5.231014 -0.8616042 -0.8308247 -2.9247909 -3.5218904 2.5009425 -4.575078 -3.8155155 5.4585085 3.0058208 -1.3073235 6.4494014 3.391433 0.7268022 -2.1214259 -1.2453699 1.7234151 4.557094 -1.1262692 -0.25802675 0.6752547 -0.6503048 -5.6159296 2.3947494 5.136948 1.5544667 2.494677 3.1901007 -5.552776 2.8013227 1.7839305 3.5099695 4.1676736 2.6042228 0.032533765 4.3139153 0.22920315 -0.44476402 1.6364243 -1.4972798 -0.26075 3.5742593 -8.845583 -1.5293593 -1.919768 -7.0738754 -4.658035 0.59547955 -3.8029041 -0.6531339 -2.6490595 1.1344736 4.638244 2.8282604 -0.89278257 -0.76920164 -0.9447689 2.3936422 0.700182 1.9325932 -2.692548 0.51335335 -6.0061297 -4.515815 1.3292029 -1.428828 -4.4845643 2.8308277 1.5746331 -1.5251898 -1.4058485 6.22854 2.6360447 -1.7998729 0.9203843 -1.2706026 3.3493664 2.6933646 -4.3572397 0.32543266 -1.9902835 -1.7332722 -2.0664322 -7.1439543 0.8881291 -4.440458 -2.6053433 1.0465708 0.97210807 2.3968267 0.72872233 1.980395 -0.524024 -1.7536256 5.0731196 3.0952811 -1.7556546 3.4209867 2.3673291 -0.9733417 -4.447354 -5.18576 -4.0369368 -3.0496116 3.3583212 5.037995 -4.196115 -4.896142 3.4055371 3.8794293 1.1465831 0.031590283 -2.5838985 8.293099 -0.9536125 1.7590687 -4.2868395 3.9990654 -2.4146588 0.0019950867 2.948613

Alpha-D-Glcp-(1->4)-D-Xylp is a glycosylxylose consisting of alpha-D-glucopyranose and D-xylopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-xylopyranose and an alpha-D-glucose.

-0.36774364 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.8181182 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.843301 -8.382892 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.270369 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.873153 -11.728717 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155427 1.7366579 2.4696405 -1.7422596 6.936752 0.81430966 5.871796 -3.3423495 -0.26274487 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523893 5.8720284 1.8248012 -0.14256474 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728894 8.852212 3.5372715 -0.545354 1.6104133 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.4904165 -3.376208 3.6512547 8.223254 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.0901074 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990707 3.17717 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.002418 0.8138381 3.5297668 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.365247 2.2882757 0.0101515725 4.8533254 13.7236185 6.6765428 13.187337 -3.6902947 -13.021825 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.6345644 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495417 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.1613936 -1.3960485 4.7271304 3.4347734 1.5792642 5.170705 0.2156184 6.383084 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502653 4.157745 9.372543 4.612523 -0.16406347 -1.4932142 0.1582456 0.13889357 5.9606147 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577046 -5.655317 -1.0360867 -3.036236 -0.5945987 7.399194 -2.0356376 -7.9677424 -6.6792674 1.7122284 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.685771 0.4373498 -8.968674 -4.1754746 -3.6643422 -2.9882364 -2.0464354 0.21119587 6.7518244 2.0175307 1.109549 -4.5279317 -1.9988908 -2.4753873 2.4198263 2.4686391 -5.276768 4.5788336 5.2529306 6.842369 0.31800628 -11.429273 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430386 0.08346678 0.4822495 -3.2509484 5.152967 2.5473602 6.301913 0.2553477 0.83398056 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274284 1.0726874 0.23641235 6.4290967 -7.269927 -5.383987 -4.309505 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.590358 2.8538961

Oscr#20-CoA(4-) is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#20-CoA; major species at pH 7.3. It is a conjugate base of an oscr#20-CoA.

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Methyl alpha-D-galactoside is an alpha-D-galactoside having a methyl substituent at the anomeric position. It is an alpha-D-galactoside, a methyl D-galactoside and a monosaccharide derivative.

-1.3341652 3.249225 2.1375716 -0.07988765 -0.24241231 -8.705336 0.07320753 -1.5467725 5.3608723 1.6396704 -0.29666543 -2.8730762 -4.3265405 5.155481 2.5857933 -0.72800034 2.6208365 -3.4517872 -10.992644 5.606243 -2.034308 -6.026935 -4.176944 -1.9265295 -4.745138 0.69086057 0.2822212 3.0272334 0.871081 -2.4450867 1.3189209 -0.5769953 1.583618 4.647425 7.9812574 0.11233152 -2.4140809 3.9887528 0.9363411 -0.507857 -4.86066 2.2037163 -1.0239186 0.2506293 -0.72005725 -0.5608827 0.07442978 2.2202957 0.20761591 9.223847 2.8705785 -1.9029102 3.8944707 -0.11995566 5.8725963 0.61153233 -1.7295427 3.5641453 -1.8070879 -1.2792839 1.3690997 -3.5514905 0.15875295 2.9888794 -2.2053525 -1.1643472 1.281226 2.1511827 -0.5542448 -3.544135 -0.1111165 2.2869322 -3.45769 1.9897847 0.6767084 -2.8351445 -6.764659 5.5893407 -1.2176973 1.3840185 -3.33316 -3.3085399 -2.2889087 1.0958015 2.0496528 -0.9080312 3.895532 0.15891764 3.5614192 -1.6384801 -0.6182404 -0.09821656 0.3787108 0.99752265 0.21420512 -1.5744565 3.58723 2.4463375 0.54412043 -1.9723709 3.689476 -0.6050929 -5.778342 -0.27484697 3.9255917 2.5843344 0.22475207 0.19343239 0.6331066 1.6266905 -3.0071664 2.093914 1.7994742 -1.5009829 6.614295 -4.2408257 -1.5491526 2.1186585 4.3859973 2.61817 4.2734094 1.318943 -5.1520486 -1.219467 2.1577983 -8.5102825 6.4084163 2.7947204 -5.962999 3.853635 -0.13195972 1.9055344 -5.0073934 6.4828563 9.248037 2.1117964 3.0261197 -0.6343456 6.5619683 6.140825 -4.1067295 0.40059128 1.2340649 0.855967 9.524846 -3.2087536 -3.9941163 6.655889 -5.705455 1.4636887 4.1698546 1.5227588 -4.712909 2.0037262 -0.44187832 3.2262976 7.4434905 4.0329857 8.296943 -2.4079518 -7.8516154 0.7480031 -3.0160577 -0.6667034 2.8489835 -1.3851821 12.540354 3.5418766 -4.443848 0.21314575 4.022261 5.295239 3.4808187 -0.8526396 -1.3008108 0.55297637 5.297194 5.414148 -1.1155307 -0.39434373 -4.5202494 0.91064936 -4.1392803 -0.17726526 0.9488101 -2.3438835 1.5467257 -3.2078524 1.1515055 -0.31716213 2.6368594 2.114088 0.9977462 2.5404537 0.4340817 3.4623888 0.968558 -0.096586555 1.1243756 0.8790165 0.8273907 0.004355386 2.645255 5.886936 2.2759125 -0.38609233 -1.28725 0.78953683 0.37784857 3.9527688 0.8152691 -0.7939192 -3.7853515 -2.0913286 -2.564019 3.1150808 -1.015782 1.3789378 2.3437946 -3.0501378 -0.72142386 -1.5923808 0.20082527 4.277354 -1.3618851 -4.4013567 -3.872777 0.90500194 2.2926154 1.1783838 0.82742727 1.2352723 1.1402346 1.0181706 -1.0716503 0.46841708 4.6519737 -0.10961771 -5.806106 -2.6512372 -2.2115302 -1.1795254 -0.96716356 -0.49057496 3.5823889 1.3951497 0.45825252 -2.6631749 -0.8278791 -1.2671493 1.1988764 1.2807207 -2.556496 2.1980069 3.6193526 4.114866 -0.27050883 -6.173669 -2.9234798 1.6024144 -3.9220479 -2.1743681 0.7389389 0.34939337 0.7975466 -1.8286669 3.0920057 1.5487703 3.4029062 -0.38598636 0.3811521 -0.23326553 0.2094061 0.3564526 6.5930953 6.006843 0.06806883 -2.5967689 2.992536 2.5762608 -0.18443796 -1.2472131 -0.18073335 0.33178398 4.30651 -3.7363775 -2.2192202 -1.8353658 5.0467353 1.5022544 1.4679961 -2.2334535 8.014157 -1.1711295 1.5878133 -6.007131 -1.1363554 -1.6305254 3.3266022 2.6195717

Isocyanic acid is a colourless, volatile, poisonous inorganic compound with the formula HNCO; the simplest stable chemical compound that contains carbon, hydrogen, nitrogen, and oxygen, the four most commonly-found elements in organic chemistry and biology. It is a hydracid and a one-carbon compound. It is a conjugate acid of a cyanate. It is a tautomer of a cyanic acid.

-0.02306959 0.31847635 -1.2687477 0.3709275 -1.0248723 0.52756995 -0.8877058 0.33178088 -1.0330715 1.2970072 1.0218195 -0.9132903 0.906477 -0.5833719 0.24990676 -1.259623 0.3857634 -0.09720048 -2.2343366 0.7312946 -0.13995282 0.43386722 -0.89392066 -0.343344 -0.57257485 0.239867 -0.31088015 0.35690442 -0.34706414 -2.1913798 -0.6930331 -0.10292832 -0.06775482 1.3890647 0.94130117 -0.4580106 0.03552047 0.23756215 1.2214024 -0.45677572 -0.5262645 -0.23456368 0.060797177 -0.18976705 -1.1394007 -0.0145666525 0.82291925 -0.8923582 -1.4070144 -0.4003739 1.1268861 0.26858002 0.20524023 0.58499765 -0.09792332 0.36582416 -0.38511658 -0.8835836 -0.1411985 -0.38029122 0.42554787 0.27197582 -0.057346098 0.40652964 -0.9654933 0.8026079 0.70299494 0.03930562 -0.11547121 0.46186104 0.4300536 0.8307385 -0.6156317 0.045320764 -0.79061675 0.01197733 -0.49210912 -0.26544082 0.5082548 1.5057826 -0.15416698 -0.49373963 -0.5170884 2.202003 -0.5163466 -0.6031339 0.19297007 -0.12781718 0.9464406 -0.09903015 -0.022113468 -0.9323168 -0.2795231 0.18026385 -0.07580194 0.3172695 0.8223855 -1.4426131 -0.5028084 0.3876827 0.14906444 0.36638042 -0.34681147 0.30236545 0.08982667 0.086523816 0.5776984 -0.40672782 -0.6894534 1.0124745 -0.80502266 0.5043683 -0.1323083 -0.16265696 -0.20472632 0.760066 0.1446622 0.1207055 -0.16872251 0.8356299 -0.19025543 -1.1598403 0.020192169 -0.09995023 -0.17012589 -0.41371545 0.9233401 0.8493792 0.5033933 0.82820666 1.3346226 -1.272099 -0.5624653 0.41232944 0.24504036 -0.88165975 0.46731514 -0.44111234 0.55559087 0.36850238 0.2191398 0.37102818 1.3216863 0.31729406 1.0327712 -0.2672488 -1.6952127 1.0914607 -0.4765178 -0.5327569 0.46266156 -0.44367358 0.51825094 -0.113300905 0.04347691 0.17474738 -0.10951204 0.53737795 -0.4136934 0.11061405 0.08987834 -0.2911592 -0.3974786 0.894768 0.46978652 -1.382432 0.8262267 0.72540367 -0.59820765 -0.026256531 -0.46122205 -0.19040333 0.51705927 -0.22402813 0.85149914 0.0035294015 0.8752329 -0.2546322 -0.69555557 -0.5607479 0.48766556 0.5150583 0.263523 -0.0422623 0.18984468 1.0633086 -0.89926684 0.37193316 0.054193582 0.47370934 1.7701113 0.86884356 -0.108147144 -0.27112287 0.019783586 0.25367832 0.63067687 0.63501716 1.2073592 -0.21227631 0.42282748 -0.8223442 0.6190891 0.4203059 0.30239868 -0.093339056 -0.24365187 -0.6292775 0.05610895 0.22015882 -0.52520597 1.4549218 0.76890534 0.08996265 1.7134223 0.42932105 -0.77267706 1.133812 0.16525954 0.9253069 0.73245 -1.0708529 0.061406225 -0.35559618 -0.9706633 0.52325886 -0.26662064 -0.936376 -0.21044576 0.80679065 0.08301227 1.2599723 -0.4038248 0.4674617 0.12569186 0.6256178 -0.3135122 0.6706826 0.11992693 -0.41758555 0.58903456 -1.6646813 -0.6808464 0.32623917 -1.1997546 -0.35984945 1.4162196 -0.36645138 -1.1321375 0.2271107 0.41199607 -0.09464598 1.6291573 0.9752312 0.3347391 0.75883806 0.2781878 -0.9018209 -0.048970964 -0.8832203 0.001976326 0.22217698 -0.8690158 0.052132737 0.1567744 -0.7348627 0.41172123 0.18739292 0.85475326 -0.3940117 -0.75180864 0.16715294 0.1454947 1.2031705 0.87663054 -0.7329213 0.46526313 1.2210536 0.29176754 -0.7196277 0.047003582 -0.96104604 -0.8566981 -0.057279974 1.3481886 -0.28539786 -0.8059083 0.27793944 0.2192981 0.7072792 0.70857054 -0.30711073 0.82763356 -0.37900102 0.66760755 -0.3412351 0.13035254 0.6801871 0.53902835 0.08545016

Monosodium fumarate is an organic sodium salt resulting from the replacement of the proton from one of the carboxy groups of fumaric acid by a sodium ion. It has a role as a food acidity regulator. It contains a fumarate(1-).

1.190485 1.187098 0.9976925 -2.2709024 -2.5613828 -4.161576 -0.96160394 0.9770692 -1.4720814 1.6117277 4.4067745 -1.6926464 1.6655958 -0.88118905 0.3913567 -1.6382695 1.2340158 0.0075111613 -3.4024255 2.0669541 -1.797282 -3.0197663 -0.52116203 -3.8338475 -2.1695504 0.7759564 2.3624442 4.2138066 -1.563754 -3.0319858 -1.8550985 -1.872082 0.4156353 2.4073775 3.3486228 2.072111 0.97727334 1.6511779 0.99759215 3.3199444 -1.0085003 0.041844513 -0.19110763 -0.6404993 -1.0212097 1.7601054 0.014302164 -0.7002469 -1.7156996 -0.08920301 3.260304 0.4975804 0.07356314 1.9882035 1.0569504 0.6486378 -0.60619724 1.2340757 -0.19056657 -0.5696924 1.1191992 -0.117053926 0.07197512 1.0457344 -1.5999873 1.0354483 1.5547441 1.1968658 2.1713598 -2.0611477 2.7420328 1.5536096 -3.4364467 -1.0461928 -2.3825104 -1.5165055 -3.8870525 0.9711468 1.4193165 2.115342 -1.8219743 -2.8196366 -1.4197665 1.650634 0.8023528 -1.5396435 -4.0408473 1.1239177 0.526379 0.4788583 -0.13173862 -0.0701779 0.33225316 1.8877683 -1.1627882 0.3110913 0.80296355 -1.7556646 -1.9846824 -0.24994041 1.8434558 -1.5737442 -1.7975253 -1.5169016 -1.1397606 0.27895254 -1.1033443 -1.0194783 0.69222105 1.0610261 -0.52652675 -0.47165966 -2.6230257 -1.974957 2.0130546 -0.52133495 -0.95482564 1.9546139 1.0927763 2.2003732 2.8531237 -1.8862205 0.9751655 -1.7635123 0.8360102 -2.3177297 2.83029 2.7467666 -1.6697556 0.54181075 0.004402913 -1.3048081 -3.4330623 1.2645139 1.8341104 0.6420841 1.0691776 -1.5107753 4.431622 1.5268162 0.78215486 0.18122561 0.021169033 1.8260884 2.758557 -4.5215683 -1.9239941 2.2609696 0.8433722 -0.52036136 -0.90533113 -0.14962149 -1.9167068 -0.48857075 1.4198709 -0.0807876 1.3505359 0.71017116 2.4302218 -1.1430575 -3.336642 1.5514702 0.9577241 -1.3791184 1.051794 -2.3752613 2.911864 3.1426253 -2.1791751 0.22578165 0.05830589 2.9131064 0.3134911 1.1393039 -0.22159207 0.08878514 2.6521585 1.7771935 -0.058909133 -1.4141107 2.0145295 -1.977685 -3.6545017 0.30464995 0.27022868 -0.37554848 -2.998018 0.66962695 -0.30427146 0.69332343 2.9364598 2.7536318 1.6964061 0.2538184 -0.7835194 1.8698566 4.1874156 -0.59167254 0.8059084 -0.25778437 -1.862499 0.39267096 1.0460675 2.549454 -1.3366454 -1.4560838 2.0970228 -0.6851076 1.9448093 0.07118192 -1.1217206 0.90431833 1.1862031 -0.90876186 3.3290415 -1.1181991 -1.5071596 -2.4104762 1.1639186 0.6823692 0.80864394 2.1675642 -3.2232194 2.2028937 -2.1166196 1.1304662 -0.58606017 1.4756352 -0.34017453 0.87336534 0.466716 1.9509866 -1.3301967 -0.20157133 -0.25259912 -1.7202113 0.85507786 -1.8751495 -2.559152 -1.0216492 0.5120105 -0.5645605 -1.7249151 -0.5108005 1.1463549 -0.22634366 -0.5009287 1.2174642 -1.6834587 0.4498522 2.346708 1.4722571 -0.9056816 1.0960815 -0.71250975 -0.90186775 2.5068467 -1.5101179 0.62134975 -1.6898156 0.7539856 -1.9150738 -0.23556894 -0.90071344 -1.4800869 1.4209967 2.671431 0.28455034 1.321645 -1.5595104 -0.16326252 -0.029774893 2.7332206 3.63927 -0.09877005 1.6606541 0.7130778 0.13031746 -1.458181 -0.28445056 -2.678823 1.9959807 -0.56200635 -0.6637113 0.23136963 0.3557457 0.6344377 -0.72317743 0.53814894 1.2514249 3.4095092 -0.45199 0.5913116 -1.3375348 -0.9355356 -1.5495843 -0.64656854 0.047300965 3.458353 1.3171216

Itaconyl-CoA(5-) is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an itaconyl-CoA.

8.296424 19.843147 7.1727524 -8.31971 4.5573583 -24.851017 -3.8799582 16.307476 5.2675037 14.870354 16.25954 -12.647213 -1.4320164 6.668239 5.1283174 -10.883605 5.725003 -1.8692582 -29.427633 12.364401 -21.953407 -20.323938 -20.431917 -16.91034 -17.41953 7.0101266 5.41841 17.603508 -7.8269734 -15.476654 -2.9070702 -3.8256924 2.3014414 14.478836 18.376526 7.9581394 3.7750015 19.168484 0.31301063 7.390475 -14.764417 0.12513451 -2.3142862 -6.943241 -16.050913 1.5143292 8.584421 -1.5147198 -5.3995337 6.516825 24.246168 -1.8910049 14.136903 10.966428 20.024117 -4.1956654 3.2465045 -1.9371116 -9.050803 -10.786002 6.3818083 -11.070203 7.66122 11.768736 -3.896613 1.0908526 8.649455 1.2006469 6.5671678 1.9913404 2.4060767 9.502434 -20.317965 5.552364 -3.185609 0.73040354 -21.0912 5.955684 5.9309053 6.3446107 -9.666692 -12.846279 -2.3182552 6.5866127 4.0057874 -3.2130518 11.364559 9.77062 14.083928 -6.6720147 -4.743289 0.1117557 5.732236 5.149599 -9.360723 0.6208759 16.017675 -3.649413 3.7978895 2.47062 11.01007 6.9932685 -11.626078 -2.8826025 -3.7487237 -4.917008 -0.8668023 -3.715646 8.326146 21.949207 -17.349428 -6.2426734 -12.279595 -0.7440991 15.794255 0.5299226 -1.6604675 -1.120603 13.978616 12.125686 18.977648 -4.75656 -24.380184 -2.1574368 10.95467 -22.798325 28.472656 16.090824 -1.9281889 19.526333 12.457824 -0.18239674 -18.977827 19.091606 24.624231 3.2853827 7.449854 -1.088704 27.733997 14.510277 -0.11306113 -6.8977213 3.2607925 18.126678 27.474026 -23.225021 -2.9211116 25.546366 -20.879953 3.3713355 13.976901 1.9706652 -22.463333 0.51911473 -3.4179678 4.7637277 18.749004 20.139309 21.600004 -10.32473 -14.592844 3.8742223 -18.878412 -12.2535 7.6705947 -14.329028 27.040152 11.986158 -19.086786 -0.6122979 5.6990175 11.6143875 11.762476 -7.195264 2.44134 -7.4094577 23.624662 10.768003 2.9917672 -6.264015 4.3502183 -0.9397088 -7.8943596 -3.7333946 11.484929 -0.8591371 -6.2134447 -2.5390573 4.015827 -0.2830059 16.33627 13.885714 3.2012239 -2.8828797 -10.19205 4.1991587 4.498719 -3.1430914 -3.1133118 -2.3720694 -11.993713 -11.985573 11.514724 18.570988 1.3631834 3.0948026 4.507292 -2.6691 14.452511 14.596651 2.5341005 2.9734507 -0.69104874 3.3264735 0.7213946 10.394129 -5.594305 5.246744 14.235331 1.0709907 -1.4077306 -6.004252 -10.19724 8.152556 -17.75771 -10.160757 -3.307951 1.0242511 -0.24116471 -2.312439 -1.5819482 13.6586485 -5.650192 -7.6043015 2.7877982 1.6504918 18.463505 -5.848583 -2.2470984 -4.820812 9.729236 0.39886913 -2.5051723 -8.2195015 13.067561 -2.9157107 2.6782353 -5.033343 -3.6821322 -1.9184515 14.766037 9.290885 5.1682925 -0.08832399 -2.8876796 8.6558 5.9267836 -19.766804 -3.2055354 -5.021929 -0.54342544 -9.745448 -1.9349351 -5.217136 5.1267924 -3.294597 5.4137588 4.8598447 9.8983345 -7.045664 -1.6558034 8.021864 16.135305 1.8677175 22.46993 2.4877636 -0.041018207 -13.164405 -1.4065903 3.271312 0.75478435 -6.996752 -9.689089 -0.2510566 12.507428 -9.928849 -0.12022145 -8.314389 7.447418 -5.58574 19.47765 0.5723347 14.798505 -6.4077063 3.8766098 -17.440493 -2.979506 9.058122 7.485369 8.748505

Beta-D-Galp-(1->4)-beta-D-Xylp is a glycosylxylose that is beta-D-xylopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-D-galactopyranoside.

-0.36774358 5.4659247 2.094304 -0.3194819 -0.48500586 -14.329913 0.5710318 -0.81811833 9.408878 3.5025854 -1.049395 -4.2811036 -7.0206976 7.105351 3.2459123 -0.27565533 4.6862845 -5.923167 -17.694202 8.37572 -3.8446681 -10.8433 -8.382891 -3.4903316 -7.594508 1.8117865 0.8777199 4.9916778 2.0241737 -3.4135797 2.7111309 -0.54582775 3.0774806 6.6727057 13.400451 -0.808646 -3.4283533 6.493909 0.69361615 -0.47205752 -9.883666 2.6334915 -0.8038951 1.4528718 -1.8161027 -0.0976404 0.31156325 4.3139386 -1.9443728 15.258106 5.0714054 -3.142735 6.6170135 0.045966573 10.210723 0.924564 -3.1711614 7.2703686 -2.6489434 -0.85357803 3.4051576 -6.3336415 0.19790268 5.0232115 -4.069386 -1.3589696 2.7525682 3.879733 -1.1219316 -6.9652753 0.22169589 3.2767267 -5.5814295 3.2340972 1.4944407 -4.8731537 -11.728718 9.2657 -0.10008911 0.9541051 -5.934487 -6.1081667 -3.0155425 1.7366579 2.4696405 -1.7422596 6.936751 0.81430966 5.871796 -3.3423495 -0.2627448 -1.6693288 -0.91265213 1.2416071 -1.4636507 -3.1523898 5.8720284 1.8248012 -0.14256473 -3.4111218 6.6018815 -1.378461 -10.06633 -0.74728906 8.852212 3.5372715 -0.545354 1.6104134 1.2179856 2.6818156 -5.366932 4.5441413 4.364328 -1.7965236 11.8813505 -7.490417 -3.376208 3.6512547 8.223255 5.4945793 7.0414395 1.9660811 -9.154085 -3.4707158 4.090107 -14.244529 10.447605 6.3747635 -10.232397 5.409232 -1.0990709 3.1771703 -8.396254 9.823592 15.790367 3.3955247 5.172484 -2.6333797 9.964263 9.852429 -5.0024185 0.8138381 3.5297668 2.3872135 14.674157 -3.7619803 -6.158701 10.891003 -8.993358 1.8111333 6.7145 2.7426035 -6.3652472 2.2882757 0.0101515725 4.8533254 13.723617 6.676543 13.187337 -3.6902947 -13.021826 0.4886647 -5.4749045 -0.61427885 3.168833 -1.7220634 20.68058 4.9384556 -6.7060685 -1.1743395 5.9636474 7.8512096 5.634564 -2.055257 -2.172163 1.6015264 7.8267207 7.798428 -2.2341197 0.49495405 -8.318562 1.1294546 -7.994486 -0.2332174 0.96671945 -2.8168335 4.7075114 -7.309261 2.161394 -1.3960488 4.7271304 3.4347734 1.579264 5.170705 0.2156184 6.3830833 1.2459815 1.1514082 1.4692532 1.1298528 1.4406186 0.0014502355 4.157745 9.372543 4.612523 -0.16406347 -1.4932141 0.1582456 0.13889357 5.960615 2.2142923 -1.6303754 -6.22674 -2.5285616 -4.1234007 5.9936876 -0.25574657 0.40362725 2.8577049 -5.6553164 -1.0360868 -3.036236 -0.5945987 7.399194 -2.0356376 -7.967742 -6.6792674 1.7122285 3.7806432 1.3089046 1.4246448 1.2492678 2.8171258 3.1089664 -2.292916 0.55738217 7.6857715 0.4373498 -8.968674 -4.1754746 -3.6643424 -2.9882364 -2.0464354 0.21119584 6.751825 2.0175307 1.109549 -4.5279317 -1.9988909 -2.4753873 2.4198265 2.4686391 -5.276769 4.5788336 5.2529306 6.8423696 0.31800628 -11.429272 -4.850108 3.3221006 -6.2995515 -3.823656 1.9430383 0.08346681 0.4822495 -3.2509484 5.1529675 2.5473602 6.301913 0.2553477 0.83398044 0.490259 0.102478094 0.5170274 11.627157 10.438512 0.25354457 -4.940442 3.961723 4.6980968 0.9194971 -3.5274286 1.0726874 0.23641235 6.4290967 -7.269927 -5.3839865 -4.3095045 8.302613 3.0383499 1.781832 -4.451027 13.514427 -0.5364339 2.6816802 -10.983891 -0.82228434 -3.6657288 5.5903583 2.8538961

RH-24580 is a methyl ketone resulting from the formal hydration of the ethynyl group of the herbicide propyzamide. It is a major soil metabolite of propyzamide. It has a role as a xenobiotic metabolite. It is a member of benzamides, a dichlorobenzene and a methyl ketone. It derives from a propyzamide.

-1.3492762 1.0631325 -1.6464661 -2.7494512 -2.3299117 -3.4039552 -4.4215693 1.5597532 -1.3451387 0.73521775 5.595851 -2.5823712 0.8401413 1.9472686 1.5885977 -0.12508246 4.737052 -0.455042 -8.642632 3.1357076 -4.3190966 -3.8805516 1.149355 -5.6418557 -1.4459679 -1.0985249 0.58816695 6.639886 -1.5909536 -4.094965 -1.4160898 -2.3939462 4.77931 6.9813924 0.20561184 5.8726187 3.7983754 1.0393873 1.4499763 0.8617198 -2.107919 0.49133426 0.2593726 -5.3123045 -1.2080638 -2.026601 5.7021294 -4.8102465 -0.7563623 4.3009562 4.6766005 0.085664235 5.264563 2.574338 2.8733368 3.9879556 -2.5526724 -2.5721962 -2.7953682 -0.6170564 1.2633606 -0.7668236 1.972914 4.3019476 -2.4506023 0.78423417 3.195532 1.6351005 -0.332044 2.7482276 1.7247038 4.662041 -3.2862353 0.76447165 -2.1115735 -0.11678815 -3.0178895 1.5337741 5.9718523 5.0939274 0.07926738 -1.9336368 -0.12803368 1.6954204 1.2746762 -2.5494733 -0.12012891 0.42517528 6.2749443 0.15384495 -1.9345008 -3.6169515 0.46463484 4.293807 0.47906655 2.511047 1.1152824 1.3332263 -3.7682624 0.22335249 1.7855769 -1.619452 -2.7512193 -1.8786641 0.14895958 -0.14308625 -2.3547785 -0.9856112 0.79615366 4.3712974 -2.3267777 -5.0126376 -4.035954 -2.766942 0.3739079 -1.69163 1.9457252 2.6203737 -0.8767755 3.853086 0.5917728 -4.21348 -0.18895239 -1.9158115 1.9347553 -3.3736918 5.587282 3.7817228 -0.112022705 3.4728978 3.7583785 -1.7839546 -8.214185 4.490741 4.499071 2.2336195 -1.4855218 -0.11003091 5.233067 3.8884907 -2.5622325 -1.9947681 -0.41436386 1.4518393 5.4730945 -10.145694 -3.832955 3.2350795 -5.193038 0.52461535 2.8553247 -2.8811042 -5.965096 2.2337165 1.8419161 -0.35451746 3.4743383 -0.3117884 0.33561888 -3.9435854 -1.744463 -0.9068125 -3.944494 -2.3381429 0.8831375 -3.4699607 8.562477 5.104285 -4.903025 -2.0839508 -0.45429713 1.0884495 3.9910107 -0.89223284 2.9450862 -4.5863276 4.3176794 2.534574 -3.4320874 -0.57989305 4.783521 -0.21345939 -3.3619716 0.5663613 2.8212757 0.65355724 -6.2122126 3.585742 -1.3722792 0.6134995 6.656077 0.42132723 0.851109 -1.9192604 -0.8818307 -0.6552262 2.9239275 -3.1112983 0.043266267 -1.3229197 0.5970324 -4.8187 2.3975604 2.0673733 -2.8037014 1.0858608 -0.4348614 -0.82131815 2.8884573 1.2557299 -0.93523175 4.7878795 1.8026317 -0.21454293 5.36785 1.646601 -3.368831 1.2350309 -0.46396202 2.1816823 4.17127 -3.7340946 -5.056997 -1.0790267 -3.8034394 0.9920221 2.8169227 -3.6251462 0.924218 -1.2473363 2.4933767 6.4112277 0.7198403 -1.4180893 -0.15176815 2.144861 0.029686216 0.774724 -0.5612906 0.5108912 1.8211174 -0.9334763 -0.3692677 1.5277517 -2.7602072 -1.130914 4.7101555 1.4523184 -5.0772085 -0.0019325307 2.5289807 4.789554 4.3817863 -0.34394142 -5.137804 -1.2215285 2.3824854 0.13025898 2.156804 -3.1920576 -0.5723715 0.25922137 -3.3356938 1.3551973 -4.7308383 -1.001029 -0.20327413 1.3376895 2.1068528 1.0969716 0.8469676 -3.563494 1.8760645 6.642472 6.3703237 -6.4360094 -0.4896164 5.8875065 -1.7259127 0.60200727 -8.129964 -2.465915 -3.5281115 3.1984665 1.9949322 -0.40296328 1.024663 -1.1676105 2.6666927 -0.5203449 4.139438 1.8997865 3.711032 -4.954602 1.803132 -3.6302176 1.4190009 3.8362803 0.94899184 1.3630153

(16alpha,20R,22S,23S)-16,23:22,25-diepoxy-2,20,22,23-tetrahydroxycucurbita-1,5-diene-3,11-dione 2-O-beta-D-glucopyranoside is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has been shown to exhibit inhibitory activity against protein tyrosine phosphatase. It has a role as a plant metabolite and an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is a beta-D-glucoside, a hexacyclic triterpenoid, a monosaccharide derivative and a triterpenoid saponin.

1.9741286 9.15893 1.418822 -3.307238 -9.006007 -13.717145 -4.702288 -2.010507 13.458935 10.614622 12.107119 -10.055708 -9.613578 20.014175 7.360683 -3.7723098 22.501059 -6.3959484 -28.385971 9.018457 -2.84049 -29.43126 -15.34711 3.2775838 -12.103558 2.395507 -1.5262668 17.496151 -0.29224974 -14.517524 3.4092665 -3.2138424 -1.0198749 12.225691 19.945068 1.6558548 -5.6707587 13.515621 -8.82054 -2.362958 -11.789944 9.553478 17.488655 -9.575658 -3.7332082 -2.5196612 -0.9155158 2.3912578 -1.8611797 11.893345 11.358543 -11.232379 12.003994 1.5732468 6.9685626 16.747206 -7.088977 13.318503 -4.024259 -2.7741382 14.408621 -10.168519 -7.1377187 22.430925 -9.404525 -7.9296966 9.568629 11.855093 -1.9301177 -7.397853 -9.185687 0.57979584 -16.14341 0.6692474 9.032588 -5.626501 -6.1255274 18.757107 6.0486712 12.397703 -4.5122843 -3.9494612 -2.6248996 13.633804 2.9133165 -6.725862 7.044376 -6.113806 15.963772 -7.3504033 4.282394 -0.7247 -5.55321 0.86707866 -3.6599002 7.776789 6.2786617 10.893421 -9.73539 -5.427718 5.4125433 -16.04242 -14.678667 2.518026 14.996827 10.082651 -3.7292976 -11.759436 -3.7150526 10.880902 -13.595649 10.156238 4.7093625 -6.722756 20.233837 -8.707072 -2.9849699 -3.6817791 11.309435 16.125912 8.246038 5.207345 -11.345088 -1.5349462 16.29102 -25.879879 17.286613 5.6096096 -9.541797 14.801496 0.008582473 2.846291 -16.047407 9.097454 26.918798 9.973251 7.0549507 1.7658901 19.653606 19.826715 -9.217525 -2.4741464 -0.89767534 3.8521183 14.4150915 -13.449957 -16.599125 11.799234 -11.870057 -4.6356235 0.6630682 -2.6404335 -18.789875 5.479363 4.216064 2.2050347 13.019053 9.257782 15.716344 -10.029485 -10.452019 4.4751067 -9.664466 -4.9992023 -7.3272257 1.7800604 28.672773 8.293473 -17.72704 -8.086315 8.185842 15.521465 4.883663 -3.434802 -6.645453 -2.5856645 5.718255 13.0969515 -2.4347308 4.4993734 -13.25839 3.7898939 -17.956987 -2.8315084 5.621474 -2.2597728 -13.673494 6.0049567 3.8860018 -0.8226595 13.0886545 6.8730536 2.4085064 -2.9177885 9.65422 2.7211936 13.676566 -1.7177424 3.1629221 4.6805396 3.6806233 -0.7140796 6.703065 19.825384 6.6480355 3.8705235 9.142494 -3.2592726 7.786262 10.460172 2.8844333 0.33027807 -11.975624 -14.177296 2.478947 2.7047567 0.34080812 2.1690845 3.627787 0.8072813 4.413325 -9.507744 -5.2093563 3.82351 -4.2249017 -16.10395 -4.2053823 3.0317318 7.120606 7.50558 2.098769 5.577656 6.1570363 -5.0246253 -0.99325436 1.0414745 8.233148 -1.6306449 -12.880045 -18.28862 -5.9843082 -0.3658712 -11.371481 2.639213 -2.1505988 -4.7995286 -0.9932384 3.9094923 -6.4154763 -10.855121 4.0725446 4.5251427 -8.585338 2.6035023 3.3302538 12.94484 6.264186 -8.322466 1.7466893 1.3175548 -14.47423 -3.9883308 -6.007542 2.361114 -3.880537 -9.876236 8.481952 1.2902324 7.998975 -7.407791 7.245388 -4.3519535 -4.830036 18.04948 14.850869 6.9984856 0.10831249 8.4400625 -0.37570727 -4.0669603 -17.284342 -6.0716257 -1.9636453 5.6926036 5.9776716 -10.4653635 -17.848598 2.70054 19.824755 9.180562 10.806227 -5.988686 30.88844 5.3040943 -5.7492185 -23.6495 4.6846642 -5.459645 8.436146 12.783154

2,3-dihydro-3-oxoanthranilate is a 4-oxo monocarboxylic acid anion that is 2,3-dihydro-3-oxo tautomer of 3-hydroxyanthranilate and results from the removal of a proton from the carboxylic acid group of 2,3-dihydro-3-oxoanthranilic acid. It is a 4-oxo monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a 2,3-dihydro-3-oxoanthranilic acid. It is a tautomer of a 3-hydroxyanthranilate.

0.26721165 2.8631425 -2.4001377 0.24449539 -1.6161903 -4.2058325 -4.1029887 0.7273594 0.63662004 3.5549688 0.60021544 -2.3103998 -0.5286879 3.2223687 1.7020906 -0.7357508 1.3068123 -0.4567613 -4.7678466 2.9070168 -2.8120778 -5.6898804 -2.332999 -1.9348485 -0.31748602 0.8533986 -0.87434363 2.6508973 -0.28285173 -3.7851992 -1.3611159 -2.7069073 1.1818496 3.342232 2.6997077 1.7199346 -1.5213617 2.6198287 -0.6529238 2.4328637 -2.1984816 1.8217862 3.8091109 -0.6827817 -0.25720403 -1.1873388 0.9113407 -1.477526 -2.5457015 2.1664152 4.9239006 -1.6374625 3.5343487 1.478008 1.6208667 0.9606467 -0.6036588 -1.8359838 -1.6276556 -0.37856 1.8032879 -1.8635333 -2.1460383 1.0983683 -1.6777874 0.26042402 1.1050731 3.9334328 -1.4335061 -0.19232497 1.3199638 2.651524 -3.641263 -1.5700194 -1.133086 -2.4365492 -2.1717746 2.0318818 1.6135662 3.7925406 -0.9103554 -3.1580718 0.9829175 1.6577859 1.2335062 -1.980765 0.085660875 0.29149953 2.6018565 -1.5216972 -1.05404 0.66472805 -0.07515739 1.3555044 -2.0546153 0.6307604 0.36395016 -0.4427422 -3.3507142 -1.8363398 0.18569766 -2.5930266 -3.4022305 -0.7822658 3.4381173 -1.4047954 0.65974665 -3.2091064 -0.78163934 0.95493656 -1.8835827 -1.3762273 -2.3161623 0.322326 4.2579107 -0.32708657 2.693962 -0.76602393 2.312996 1.4320078 2.800192 -2.5779188 -3.6496084 -1.6781826 2.245555 -3.3608747 4.70573 1.7180965 -1.5276257 1.182358 4.160612 1.3472611 -3.1445677 1.650264 4.4642005 2.6364243 1.6332393 0.025923446 2.0541644 3.2106197 0.55839896 -1.3573539 -1.3671137 1.6329343 4.1283484 -0.75940996 -0.8782958 1.8401853 -1.0927367 -0.034550697 2.6280663 -1.7907197 -4.236831 -0.57457304 -1.0449078 0.39478368 4.1831803 -0.04067591 0.49693817 -1.5083938 -2.2604113 0.5649093 -1.6377287 -0.55139506 2.3455625 -3.3038101 4.38187 1.4181166 -4.302021 -1.2112886 0.1569518 0.7885894 2.8426137 0.16606301 2.1582427 -1.2375989 0.8708041 1.5183992 1.115216 0.6705165 1.5477166 0.87849516 -3.128654 -2.6552951 1.0238703 -2.6512985 -4.7232924 1.6597136 0.8311317 0.77988154 3.4536068 0.8044675 0.7015598 1.1691453 -2.7628694 0.60142034 2.8257146 0.20535436 -0.14540449 -0.45273858 -3.0105731 -5.122301 0.70595366 3.3155797 0.26459023 0.63138 2.1864963 -1.6949335 2.3294098 1.9939545 -0.22062866 2.5417507 0.48105043 -0.44466928 1.6555291 0.291422 -2.5037682 0.050162982 0.013804734 -2.6344414 0.85994935 -2.9975958 -1.8360046 1.0279454 -3.147634 -2.823998 0.43738192 -1.3639143 -0.20079291 -1.8422365 1.1429992 4.0518517 1.2550814 -2.0466442 -0.19245535 0.68972266 2.5760887 -1.7837713 0.09094724 -2.1110675 -1.03389 -1.3452654 -2.2243545 0.87087935 -1.0131391 -2.8528395 1.31151 1.0551736 -1.5065168 -2.6170883 2.643211 1.7536402 -1.2409831 1.6785347 0.44622082 1.9354428 2.7484694 -2.5811474 1.1740184 -1.5321994 -1.2710196 -1.3250362 -2.8922577 -0.38524148 -2.2673218 -1.4346772 0.9205474 0.39397234 0.03621572 1.0574137 0.7587365 0.99425507 0.81438965 3.1745393 2.1440318 -1.6667176 2.8399084 1.008048 0.20422746 -0.6440227 -2.177823 -2.4804618 0.21769726 1.8374107 2.1473153 -2.770848 -0.21831693 0.88541526 0.46767622 0.1395924 0.7272084 -0.29276922 3.4809105 -0.24777134 0.24638857 -3.207021 2.6949642 -0.68736356 -0.6611951 3.2143478

Greigite is an iron sulfide mineral with formula Fe3S4. It has a role as a catalyst. It is a sulfide mineral, a member of iron(2+) sulfides and a member of iron(3+) sulfides.

0.3391182 -0.51430595 -0.05205037 -0.16981405 -1.0799942 -0.23169145 0.535709 1.0574521 0.37067923 1.7479689 1.4823061 -1.2535396 0.1497674 0.2904818 0.7889347 -1.6696749 -0.45472884 -0.61044824 -0.5301235 -0.7988354 -1.3422333 -0.43088564 -1.108478 0.78130186 -0.38260812 -0.31797656 -0.16749309 0.5298669 -0.85757685 -0.41984916 -0.5629158 -0.47426635 -0.2582674 -0.14936468 1.0226598 0.22485775 -0.33105886 -0.14643537 -0.71547675 0.70030546 0.18247592 -1.202003 -0.38431367 -0.21911299 -0.04813632 1.3236852 1.2408243 -0.54539835 -1.4366937 -0.024389371 1.4830217 -0.79549056 1.4085224 1.4365523 0.8120707 0.4449245 -0.2936699 0.19693601 -0.9514935 -0.12782398 2.1043186 -0.7056241 -0.28072464 -0.51793283 -0.7944915 0.70927745 0.85543466 0.7680584 -0.029427815 0.09300028 0.8942173 -0.72983736 -1.8040838 -0.46079028 -0.5706371 -0.544146 -0.02989033 -0.34779975 1.2944 0.37297046 0.0025662743 -0.30724058 -1.2770848 0.48435074 -0.40620086 -0.33250585 0.023954667 0.7406942 0.43259728 1.1129167 0.10639775 -0.10201075 -0.19430044 -0.05826947 -0.8425615 1.2160591 1.6737958 -0.48982018 -0.011352725 0.20814915 0.10818892 -0.24807128 -1.6273571 0.05540946 -0.2526081 -0.68570715 -0.02285137 0.51381356 0.77728343 -0.19266573 -1.6468093 0.76032066 0.4484804 0.32241675 0.08956137 0.84294206 -0.5417626 -1.6482215 0.32822454 1.6529576 1.8045071 -0.5488359 -0.13572565 -0.18882567 -0.13874996 -0.26440918 0.8178342 -0.26069888 0.23763967 0.79784787 0.56058097 -0.4360205 -0.3145473 -0.13117993 0.34008354 -0.6216198 1.806473 -0.05778823 1.2416011 0.37490115 -1.1237437 -0.43613362 -0.42789826 0.23212609 0.1477262 -0.37594572 -0.35259807 0.40535486 0.017501362 -0.48883092 -0.58732146 -0.73997366 -1.8976011 -0.26627442 1.1249095 -0.63985914 0.982845 0.31646127 0.016033355 0.86350083 0.22378203 0.22285023 -1.3303918 0.006639379 0.43772334 -0.47548467 -0.11936067 0.46725994 -0.6227069 -0.5971445 0.8707652 0.7023183 -0.6440762 -0.13741867 -0.39057672 -0.045192227 0.7274794 1.313719 0.64220417 -0.5743767 -0.40542185 0.8821874 0.26973468 -0.6687562 -0.35844433 -0.36436495 -0.36996004 1.1094106 0.7702012 -0.19151372 0.19540724 2.250278 0.3896784 0.5240452 -0.8468145 0.4405258 1.2581282 -0.35629782 -0.14319347 0.5487118 -0.769981 -0.9498312 1.590287 2.1858914 -0.56767833 0.07286523 0.73195004 -0.20603028 0.7888883 1.2735574 -0.947468 0.43718988 -0.6676227 0.18530804 0.3845788 -0.81347823 0.41738716 0.24794355 0.4183062 0.06333138 -0.31333882 -0.7262226 -0.6870305 0.33299792 -0.03167515 -0.5632171 0.4429164 -0.55737025 0.75744796 0.22095242 -0.34375677 0.36622152 0.08924949 0.8580704 0.9115139 -0.5468987 0.46581343 -0.7776776 0.8528952 -0.56981045 0.251344 -0.124684736 -0.40240744 -0.3812418 -0.20499544 0.48468298 0.8404417 0.3947488 -0.5554074 -0.053209886 -0.16079997 0.2865234 0.9739413 1.1151786 -0.07443893 -0.11074105 -0.26691434 -0.35216257 0.6015447 0.43400416 0.6368363 -0.23671807 0.352679 0.4073525 0.024047509 0.21644771 0.45647404 0.69803107 0.7132984 0.7207838 0.79669034 -0.04282255 0.6188281 1.0513552 0.7722722 -0.042577073 1.5174615 0.30186272 0.3993315 -0.28153944 -0.28663415 0.06695872 -1.6681291 -0.42414796 2.0193 -1.4930458 -1.0912011 0.04930415 0.78463924 1.1268241 1.9336876 -0.03223896 0.4782838 -1.0812874 -0.5241903 -0.44755316 -1.1044413 0.6196435 1.7793427 -0.64763427

(2E,9Z,12Z)-octadecatrienoyl-CoA is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a trans-2-enoyl-CoA and an octadecatrienoyl-CoA. It is a conjugate acid of a (2E,9Z,12Z)-octadecatrienoyl-CoA(4-).

8.438358 24.044891 5.5845914 -9.959067 6.32535 -26.782328 -6.457992 16.188059 0.25392234 17.15783 22.22356 -16.925789 3.0288992 9.233044 6.957974 -10.063533 10.510321 3.7422633 -39.27078 15.015892 -19.22656 -17.771421 -17.834883 -22.675776 -19.298122 10.2828665 5.602605 25.29242 -10.567981 -17.291754 0.24801743 -2.4337864 1.7926468 18.500093 27.591326 12.113671 3.5314174 24.307545 0.12223534 5.912681 -10.20983 -5.2675824 -6.599431 -9.171464 -23.567339 2.1354873 6.527951 1.2656512 -3.6636271 11.888208 24.523352 2.7607212 16.062593 14.236772 19.032183 -9.651282 1.1461767 0.050953686 -7.117999 -16.051477 4.2359204 -17.114265 10.436664 24.513716 -2.211 0.15391177 6.0017366 1.2221045 8.778042 -2.131336 3.0131807 5.6717124 -23.837856 10.959186 -1.6243957 5.3114214 -19.840574 14.902297 8.700553 7.6663365 -11.495739 -8.128669 0.96440107 15.878388 2.7154882 -2.9692144 10.895134 5.7523623 23.12458 -16.1693 -2.677441 0.71138346 13.259703 1.7476494 -7.2463403 -2.3287954 13.99838 -2.4216814 8.082228 6.5504746 12.926787 10.4432745 -15.042616 -2.0775533 -5.402483 2.0872428 2.1749668 0.30784518 10.590003 25.999289 -20.545954 -2.2150855 -19.09735 -6.307401 13.054157 -2.2208667 -8.156233 7.0186324 17.542671 19.814716 25.901794 -0.56840676 -22.11562 0.17176808 16.55895 -33.688084 33.331043 22.941313 -7.213437 27.010775 19.09681 -4.8255606 -20.466301 21.056404 31.521812 -2.888174 10.375618 0.4442068 33.720486 19.241966 -3.6308143 -4.5342784 6.3905635 18.756992 31.927416 -32.639736 -10.110885 32.27105 -29.42283 2.8144596 15.01357 -0.9694344 -28.933138 6.1632714 -9.40584 6.926049 19.129072 25.792463 32.965504 -14.289423 -20.66906 4.8506994 -23.156343 -12.977296 14.883755 -9.761243 30.967295 18.77958 -17.739351 1.5314567 7.6155863 16.852777 11.291369 -4.101718 0.5135467 -5.025273 31.433167 10.459746 -7.4649663 -7.730137 1.5535331 -1.2229134 -9.229732 -1.8519906 20.019024 3.9130273 -3.936762 -5.71314 5.0800653 2.5502188 15.712817 18.523123 3.651108 -6.108504 -2.37695 11.507457 6.6487837 -1.3439527 1.627459 0.2716549 -8.369899 -8.974228 13.906999 15.436878 4.3238206 -0.8870317 2.8541713 -6.5576167 13.296512 10.951204 0.9070505 6.5068545 5.3805003 -3.219993 3.5960183 9.200848 -5.665519 4.5587826 16.589624 -4.3236136 -6.175487 -1.9672865 -12.082111 11.042169 -26.654846 -6.28549 -10.846414 0.3190261 -0.8934713 2.0117872 2.0743194 13.595505 -7.696167 -8.223627 -0.053169936 1.4951499 23.684149 -6.1104417 -8.366544 -8.567602 3.615908 -1.2119194 0.14345595 -6.648467 11.618168 2.0065722 0.4360488 -9.245298 -6.572973 7.4419885 18.89908 7.8602667 4.7214203 2.5432937 -0.07437457 4.5391574 10.604937 -23.507183 -10.59269 -6.3092937 -1.1285303 -12.199248 -7.7188015 -4.996839 8.128527 -2.4730833 13.080102 -0.032433957 13.965888 -8.113978 -3.452423 3.22115 12.251018 -1.0648437 19.376541 14.579678 -4.423622 -12.019737 5.6234417 -1.1708628 -3.1249013 -2.4318204 -10.709545 1.2943192 16.529964 -4.5575433 1.013077 -9.39526 13.30613 0.715339 16.566187 -3.0702229 17.25414 -6.0676584 5.371048 -17.582317 0.33058962 9.232931 6.910359 8.441009

Ethyl N-benzoyl-L-tyrosinate is an L-tyrosine derivative that is the ethyl ester of N-benzoyltyrosine. It has a role as a chromogenic compound. It is a L-tyrosine derivative, an ethyl ester, a member of phenols and a member of benzamides.

-0.661116 6.3707547 -0.39040458 -6.0837045 1.3716402 -8.778667 -5.954369 3.669487 -6.0711727 2.5584254 6.984934 -5.3866444 2.453555 3.649799 2.8798795 -2.7357569 1.9994766 1.434552 -8.101955 4.391805 -5.19654 -2.200214 -0.30082446 -7.216658 0.22068256 -1.8131529 0.3249414 6.381952 -3.2017703 -5.448106 -1.0495824 -3.5655289 1.0033498 2.587524 -0.15803178 4.019225 2.8580887 2.6298683 0.86640733 2.806203 -3.2107198 2.6623714 1.775109 -3.9087598 -4.461361 -3.7966378 5.5864224 -1.6474376 -1.9896615 5.1048236 7.856926 1.9551488 1.510799 3.637269 -0.008449525 -2.1895127 -1.6569823 -4.9731884 -4.3210926 0.9967934 -1.8901352 -1.7243571 0.92946285 3.1200044 -1.7382326 4.283443 0.09434916 -0.85746 -0.16378082 3.54073 -0.61597884 2.857195 -3.526871 2.7155402 -3.1094968 -1.00812 -4.9637756 4.497457 3.1102223 6.7924476 -1.107332 -3.3865283 0.5481347 1.2955527 -0.576209 -2.4192832 2.3385978 -0.73315644 7.7439356 -1.0729163 -0.23461878 -4.5819287 -1.1632667 2.8092916 0.66292095 0.39193922 1.0418866 -0.69312286 -6.854073 -0.0031056926 -1.4267645 -1.5373714 -5.161592 -4.048002 2.491431 0.07675414 0.14482018 -4.9564676 0.45050955 3.1430075 -2.8985913 -5.8588448 -5.8916936 -0.72916985 4.695502 -3.3351068 4.504091 2.6934183 1.1342112 4.5850058 1.2156832 -1.2087808 -4.618591 -1.6970266 8.371101 -7.087197 5.449327 8.453424 2.223182 1.610381 7.959678 1.5927495 -8.18768 4.596714 5.4591975 2.8750067 -3.5979903 -4.5376554 3.6522174 3.0045288 -1.739555 -0.5991645 -0.42251593 4.4431753 11.0932045 -9.112716 -0.40197206 2.1472514 -6.705527 2.4856622 8.6882105 -4.4953475 -10.232869 2.7780325 -2.2894914 0.40900257 4.0791154 1.1620388 3.53326 -7.354164 -5.069531 -0.93130606 -3.4256673 -4.5737777 5.0586443 -3.9899542 12.796161 4.583496 -5.351701 -2.8499875 -0.18013307 1.1671314 5.057033 1.3950789 2.2011511 -4.701026 8.008309 2.7451873 -9.025822 -4.8174796 9.139522 -0.43325308 -6.6427846 1.0772033 4.617914 1.9591827 -6.9215403 3.053709 -1.2798836 2.4789407 7.578304 0.43361977 0.15027986 -3.683127 -5.208336 -2.0564458 4.6435146 1.4369085 -0.14816353 -0.81162053 -2.120979 -10.14924 1.0683205 4.4260015 0.14167608 -0.3630759 2.9568481 0.28945282 6.68894 4.775993 -0.9468947 4.746185 2.5134873 -0.6893408 4.148634 3.1872687 -5.840689 1.3441013 1.9119736 -2.1758127 1.864092 -5.025972 -7.396754 -1.2494538 -9.736506 2.306257 4.4718294 -0.20869568 -1.933446 -0.9721671 2.657363 7.895283 -0.65293443 -3.4723759 -1.374647 2.184587 -0.7589061 0.18452342 0.3185072 -0.46981212 1.5941452 -2.182207 -1.7701478 -0.37867862 -0.2852208 -4.523982 2.6941354 -0.6453234 -5.578262 3.6631064 3.3006997 6.758111 2.5411258 -0.74674416 -4.746777 -0.21668342 4.5939765 -3.6432407 0.8659951 -5.11062 -0.2854736 -3.2601578 -5.7351108 1.1111366 -3.8948114 -1.4599326 -1.8467398 2.1846135 2.5720882 2.8346486 1.1043053 -1.9319354 2.436712 8.059563 10.134538 -4.6540384 2.02039 4.700388 0.038850114 0.20979363 -7.2360673 -6.2491274 -4.678228 7.8239355 5.315534 -1.061993 5.701225 -1.8152368 4.4804826 -0.7366612 5.4633627 1.8021977 6.5273523 -3.213108 1.4220462 -5.4131374 2.2516975 -0.57931614 1.4004225 4.8026376

Tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II) is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome.

-9.706915 25.989204 -8.05106 -13.851671 8.131871 -25.940369 -35.855846 14.414489 -18.663155 13.1302805 17.09581 -21.932493 1.2551736 33.872486 19.922405 -9.138676 4.7792134 2.6114104 -26.663036 16.036703 -20.208212 2.0796626 -1.2256883 -21.433464 1.6670451 -3.8382375 -12.478472 19.574705 -8.546754 -14.744952 -7.500953 4.433077 12.679382 5.9464254 -4.751798 16.552853 12.648778 4.3833227 2.4937084 -2.3923433 -10.0418825 13.6410055 8.979086 -11.092124 -10.01851 -14.7074 33.858276 -18.369747 -2.2937305 9.79069 27.351046 0.24884431 14.73045 11.232182 -10.648301 -4.0562606 -11.7556925 -21.285116 -23.172724 1.9267168 -2.7443335 -2.5489805 -4.892043 4.0590706 -2.237995 10.496184 -12.021929 -0.91986424 -10.458977 16.989197 0.0741981 12.714192 -9.057266 1.9955077 -7.8448358 1.5129477 -17.279097 26.17381 18.237024 25.16887 16.149384 -8.881848 15.305593 -1.9564061 -14.305136 -1.1901329 8.983995 -16.468735 27.121367 -11.713153 -12.7931795 -40.78702 -0.26166272 -2.6055205 5.785952 1.1971151 -6.9339776 1.277685 -24.922749 1.9371754 -18.257738 -16.538145 -15.866001 -13.604708 17.241976 2.7806048 0.579592 -18.51184 7.6926184 4.8626533 -11.319085 -18.485529 -18.971403 -15.9757395 25.566189 -18.190254 16.355743 6.184681 7.4482555 22.043907 8.241395 -8.444494 -21.077782 -0.098170206 38.47979 -21.80549 19.457453 19.656094 1.3152533 -3.6441405 20.033525 3.980775 -23.392923 0.20416372 25.70195 15.169262 -14.835366 -27.730988 -2.4321012 17.827982 -6.13458 1.2837709 -3.1409175 18.768555 36.697887 -24.478296 -4.636288 -2.1714013 -30.192543 9.3293915 46.494606 -27.635569 -51.82726 8.16989 -11.184027 -2.9325695 4.5185246 -0.4832272 5.073858 -37.319588 3.193921 -3.1647997 -17.340555 -7.866962 24.18689 -7.355519 37.265266 7.0404477 0.1766679 -11.562073 -4.913119 -14.996415 28.523766 -6.919478 17.24453 -18.875708 10.761479 -8.443333 -18.098959 0.5742755 30.748537 -0.8183545 -17.030428 -11.261379 19.69967 2.202004 -30.689842 13.898203 -12.92769 -2.47828 37.58241 -15.674632 -6.13535 -12.752433 -23.44236 -13.49873 7.713353 -1.3241837 -5.5769553 -7.0111284 12.436974 -40.03742 4.3245254 8.108667 1.7541989 13.304946 -2.8092763 -8.349167 33.224014 12.67183 -3.4645514 37.590427 12.787436 17.00873 21.530657 11.510527 -9.371331 14.060948 -6.7190614 -17.519285 10.596047 -48.67892 -24.53869 -19.798319 -27.388628 8.189046 34.78501 -17.975311 10.0989 -17.855938 -1.4151716 37.35714 17.78214 -14.209494 -11.669618 0.58895284 -11.3738985 -0.57551223 9.5356245 -1.2259488 -1.8641279 -27.836143 -21.01816 3.0100899 -4.0382648 -13.958167 20.394234 -4.072222 -20.53923 5.653525 5.15073 22.065245 22.421267 -8.292901 -13.256701 5.3540454 19.752687 -15.25486 -0.5928628 -31.046478 -8.319036 -7.4451694 -31.196884 21.869194 -32.244564 -5.2418756 -15.866468 2.4170399 -2.1574285 23.704252 8.190676 -4.0553393 10.5363865 34.404163 45.261494 -19.430668 16.989038 20.97272 -2.6375933 -2.750562 -22.410822 -32.459927 -13.161463 30.257 10.561472 -10.511635 20.444729 -7.0978985 15.735541 -6.778562 3.1496208 11.237877 18.674116 -13.182331 12.910412 -11.195653 5.326221 6.789223 -4.834884 15.72777

D-pinitol is the D-enantiomer of pinitol. It has a role as a member of compatible osmolytes. It derives from a 1D-chiro-inositol. It is an enantiomer of a L-pinitol.

-1.7668637 3.880183 1.2196633 -0.22889796 -0.44327337 -9.263695 0.8724005 -2.2346058 5.627277 1.3088174 -0.86695427 -2.8844402 -4.8196754 5.8906083 2.3846407 0.63122505 3.2053883 -3.9946706 -11.50855 5.589843 -2.306678 -6.861501 -3.182955 -1.5683271 -5.1176586 1.6134009 1.0396645 2.8666716 1.7095176 -2.3171568 0.9640962 -0.29133287 1.8416657 4.965624 8.580981 -0.068600476 -1.9595739 3.7205412 1.1452074 0.34168044 -5.211509 1.5747356 -1.6237056 -0.10199362 -1.2463135 -0.3880834 -0.133412 2.462902 -0.46388257 9.843169 3.2846787 -1.3179749 4.300631 -0.62844056 6.901679 1.0290852 -2.211817 4.5210543 -1.8560511 -1.1563067 2.647107 -3.9634998 0.5768808 3.0193622 -3.2282069 -0.7235701 1.3542064 2.907095 -1.4881554 -3.8843825 -0.014355317 2.0979517 -3.8872805 1.7234832 0.84253377 -2.9216979 -6.9807673 5.5494566 -0.35565343 1.4420903 -3.5277371 -4.3039074 -2.4090564 1.5483906 1.7391664 -0.98067003 3.783262 -0.17549567 3.5841413 -1.2551787 -0.6265694 -1.1867044 0.00038179755 1.4819794 0.48933756 -0.8640027 4.1062803 2.465903 0.4329214 -2.4924135 3.902817 -0.81421757 -6.2316737 -0.328021 5.1801963 1.8070571 -0.060658056 0.8125817 0.55210745 1.0694026 -3.542927 2.270839 1.9925966 -1.0159435 6.3426147 -4.68296 -0.8026667 3.1987133 4.597929 2.5884085 3.8938549 0.7253538 -4.904648 -1.712346 1.5653393 -7.9457965 6.395476 3.128227 -7.0458984 4.176658 -0.35538644 2.5230815 -4.8495636 5.581989 9.80613 1.9752357 2.6641064 -1.9616203 6.5756574 6.105055 -3.5012662 0.78180504 1.3055533 0.019928008 9.13893 -2.4181204 -4.1303196 5.7283382 -5.26629 1.1334759 4.5741134 1.598238 -4.831745 2.3691845 0.0153886005 2.6701438 8.70324 3.1111276 8.196179 -2.894423 -8.031574 1.3276613 -2.6244721 0.14546713 2.2360075 -1.4630868 12.614021 3.2479475 -4.9572334 -0.5055028 4.4686747 5.6502767 3.3839407 0.09420075 -0.341213 1.0608418 3.820394 5.3537087 -1.5285207 0.45082885 -4.9183173 0.4121535 -4.4051514 -0.22152974 0.38298774 -3.0780642 2.076599 -3.3527484 0.84493995 -0.6007517 2.8826485 2.2460668 1.8289452 2.0879405 0.9393043 3.4607203 1.1879575 0.44329232 0.8355076 0.3847813 1.632516 0.1728428 2.555441 5.181968 2.0433767 0.39861944 -0.8129349 1.199055 1.3672158 4.1462884 1.212476 -0.16507629 -3.6299374 -1.0630101 -2.3357658 3.0648406 -1.4250811 1.486674 2.3691761 -3.3568528 -0.18227229 -2.2545102 0.35166073 4.2852325 -0.67864954 -5.2192974 -3.64091 1.0155237 2.777721 0.5151584 1.6668875 1.0343478 0.78288615 1.6944954 -1.4835541 0.4751913 4.4228225 -0.18963477 -4.70186 -2.3062766 -2.9377484 -0.91287565 -1.3004984 0.077359095 3.7617812 1.0617126 -0.20161459 -2.684497 -0.64341825 -2.1944215 0.8810932 0.8470912 -2.9648404 3.6210318 3.9236465 4.5901346 -0.68603456 -6.052485 -2.4890974 2.8915775 -4.1215253 -1.5673952 0.4378517 0.7223742 0.79594743 -0.72049785 3.1111724 1.5261966 3.2234535 -0.2996648 0.17344077 -0.14276624 -0.17170195 0.6697193 6.342412 5.8999267 -0.37346303 -2.8324544 3.3798082 2.231077 0.24472395 -1.7824417 -0.13692537 0.048695415 4.3443284 -3.6510065 -2.0989795 -2.4024785 3.8251495 1.5308237 0.73179436 -2.9576538 8.450439 -1.000411 0.5901179 -6.4944797 -0.97659594 -2.3196428 4.0623574 1.7499847

5-deoxy-alpha-D-ribose 1-phosphate is a 5-deoxyribose phosphate consisting of 5-deoxy-alpha-D-ribose having the phospho group located at the 1-position. It derives from an alpha-D-ribose 1-phosphate and a 5-deoxy-alpha-D-ribofuranose. It is a conjugate acid of a 5-deoxy-alpha-D-ribose 1-phosphate(2-).

-0.22303313 5.037434 0.5411663 0.31858915 0.24020594 -8.675799 1.4931692 0.97716117 4.5234327 2.1541796 0.78765225 -2.4183345 -4.3091187 5.1100607 1.82553 0.006036952 2.9025316 -2.24381 -10.756139 5.7678866 -3.8590338 -7.070737 -5.641155 -1.0950298 -4.945451 0.9075135 -0.3515948 2.7911358 0.54173756 -2.2188015 0.5298249 0.53906435 1.2036171 3.6233325 7.923655 0.5333928 -0.4895112 3.852069 -0.43376344 -1.2248027 -4.896996 2.2474327 -1.7546735 -1.2288265 -2.9048924 0.07073781 0.8042897 0.8559773 0.13950391 6.326003 3.9971569 -1.3921332 3.6923718 0.10730457 6.624118 0.081985064 -1.5489948 2.8087866 -2.7278805 -1.5461694 1.5401474 -3.192023 1.9466892 4.4622827 -1.9071705 0.69776666 0.7794607 1.745601 0.95086104 -2.4618478 0.036283687 2.5551507 -6.260278 2.7793071 0.96389455 -1.4433774 -7.1677527 4.668523 -0.3562012 1.6123285 -3.279644 -2.6472182 -1.7203785 0.72769916 0.5663883 -0.9229749 4.794742 0.19076687 3.3426664 -1.9763197 -1.443897 -0.43429923 0.6587353 0.08660619 -1.6094675 -0.7007221 4.9041657 0.46837306 2.4608696 -1.5357536 4.762239 0.44588596 -5.4516854 -0.84798855 2.8996816 0.77851045 -0.08538306 0.21119893 1.4137291 2.717422 -4.436945 0.7156834 1.0193305 -0.36907992 5.700986 -3.4180505 -0.9830844 0.9204793 3.8661528 2.318473 4.015327 1.4267628 -6.9384675 -0.46295 1.7998465 -6.7988157 6.9764233 3.5736592 -5.023569 3.9677846 0.63314134 1.8717177 -5.6882386 6.443132 9.45857 1.0882921 4.4400363 -1.1384805 6.4045696 5.9317427 -2.0948763 0.0005340185 0.23040307 1.7087717 8.368907 -3.2603073 -3.2436438 7.3640165 -6.2787094 1.5562165 4.882972 1.3355227 -5.862759 0.8821247 -1.042624 2.7113204 7.5543547 4.3942285 7.408572 -3.2249386 -5.6870103 1.6607507 -4.884977 -0.24017055 1.7634972 -1.7644696 11.363536 2.7314932 -4.490375 -0.82815397 4.3373203 5.9825673 3.2024117 -0.87129784 -1.4990646 -0.19015938 5.647614 3.7877991 0.7518084 0.34969 -4.0856647 0.18155268 -3.9950287 -0.3890882 1.7200994 -1.4065734 1.6788495 -2.7584858 0.6377401 -1.1277494 2.8235967 3.4339268 2.253232 0.8513803 0.11624591 2.8052444 1.660799 -0.1740978 -1.2726871 0.048245635 -1.3321002 -1.0722387 4.085603 5.414306 2.6911473 1.21491 -1.2367316 0.9843124 1.3922464 4.519046 1.5830851 -0.5451209 -3.2122617 -1.0730836 -1.7912961 2.4863632 -0.38544333 2.1482818 2.8907871 -1.7690948 -2.6506393 -1.9787629 0.2450133 3.7471933 -1.2927216 -4.60903 -3.7131162 0.8570673 1.2571113 0.17823903 0.13844687 1.8877703 0.28037974 1.4460226 -2.0228975 -0.5604388 4.52926 -1.1940546 -4.781036 -2.8184268 -1.3262628 -0.34437883 -1.3763222 -0.6040948 4.578672 0.51379645 -0.56203675 -2.6042025 0.49016798 -2.214839 1.9458284 1.1153066 -1.996341 2.6434479 2.3270705 3.7434182 -0.22418958 -6.069049 -1.9837959 2.4041176 -3.7071168 -1.0403032 0.37292752 -0.15751268 1.5238897 -1.4383196 3.4525528 -0.060030624 2.6100385 -1.0489005 0.17723572 0.60430706 1.3560166 -2.7561111 5.790714 5.3216367 -1.2968616 -4.4740167 1.3362691 2.2509089 1.3821143 -2.4218624 -0.69859624 0.35058063 2.614013 -4.374707 -1.2177258 -2.5651674 4.0608273 0.42886958 0.70291257 -3.8604028 5.482162 -1.8605881 0.417059 -4.7327538 -1.986169 -0.23162685 3.0035932 2.330149

3-(imidazol-5-yl)pyruvate is the conjugate base of 3-(imidazol-5-yl)pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-(imidazol-5-yl)pyruvic acid.

-1.1360868 2.2817912 0.6549853 -1.7723572 -0.029877529 -4.3333077 -2.0261352 2.7271328 -1.0804579 1.2728451 0.8543476 -2.5711823 2.2097368 0.58610296 0.6193074 -1.583158 -0.8861459 1.589601 -3.865551 1.9038911 -3.6606362 -2.4774046 -1.6851887 -3.5020273 -1.2527794 1.5516173 0.41988826 2.7130284 -2.501623 -3.101361 -1.716 -2.348676 1.9477062 0.96828055 0.34112167 1.7953389 1.2573638 2.2085757 1.0573792 4.2206244 -2.2403057 -0.5446384 0.44797632 -0.04402754 -2.8551478 0.34514138 1.8962479 -0.32005233 -1.6495557 0.30285135 3.4765306 0.27240777 2.9131155 2.3906863 1.6544209 -0.71476066 0.46223333 -2.422455 -2.0359614 -0.47904053 -0.686208 -1.7020993 0.6084414 0.76142776 -2.281355 1.2743081 0.1143515 0.27397072 0.9697456 -0.12057642 0.6292931 3.0521646 -2.850636 -1.961464 -1.8496785 0.029513016 -3.5916197 -1.3393947 1.0646946 3.0881681 0.20610043 -1.9009213 0.8623369 1.4484191 0.4880158 -0.28052452 2.1576345 1.680463 0.49480993 0.09661714 -2.062681 0.4575829 -0.3799801 1.0917561 -1.3046591 0.9709476 0.59362507 0.06319277 -3.4631445 -1.9490832 -0.037526727 -0.7601248 -2.4329832 -2.8019643 -0.029447444 -2.280707 0.6707739 -2.2743912 0.24780189 2.7497602 0.13601415 -2.7256384 -2.281088 -0.26245558 2.723405 -0.663054 3.9401894 1.3256742 2.8249993 2.1777184 1.8575332 -1.6264495 -3.5301557 -0.848696 1.8411442 -2.6439223 4.254548 3.3630123 2.512112 1.3865883 3.9161124 0.16339609 -4.0485587 1.6604733 4.084037 2.0504518 0.54181707 -2.67032 5.6878324 3.1125338 0.24133515 -0.23667346 0.3055989 4.132006 4.7171507 -5.5295453 0.5785984 1.5546975 -2.7559967 1.288898 1.9365025 1.1064162 -5.81608 -2.1963384 0.20163126 -0.031140506 4.6218057 0.48396564 2.6095273 -2.3100386 -2.699139 2.484429 -2.0704656 -2.9521716 1.2269748 -6.0930247 3.9974997 1.3933829 -1.7316884 0.30748165 -1.8162538 0.03171423 3.4496758 -0.7792099 1.6363199 -1.5819744 2.0867312 2.3309703 0.3154477 -2.8685317 3.9959962 -1.228598 -1.8693967 -0.82704955 3.806449 -2.0511465 -4.115555 2.1657953 -0.21297398 0.67631 7.597081 3.2524104 0.83329415 -1.1811352 -3.5325065 0.34339246 1.0542258 -0.38488936 -0.41087362 -2.7045255 -1.2098135 -4.0999274 2.0358987 1.7610718 -1.7781608 1.2641923 2.3602476 1.0770749 4.236032 4.285085 1.2522738 2.4098535 2.1008177 1.4388599 3.9936688 0.31791544 -3.0104096 0.3492418 0.9437382 -0.27292654 1.3923442 -1.6286385 -3.732678 0.25314754 -4.869329 -0.06662915 1.3214706 -1.2603385 -0.7752871 -1.4809175 -1.2065369 3.0168138 -1.1625853 -1.9059886 1.5915238 0.6738615 1.7328247 -0.62769604 0.72535396 0.71308726 2.368845 -1.4544115 -2.8022058 -0.61425006 1.8967099 -3.0716367 1.5025705 1.6917784 -1.5366762 0.42606124 3.3778114 2.2646594 -0.65269864 0.8692041 -2.8510985 1.5394948 3.0476813 -4.2372084 0.535202 -2.2677586 -0.26199248 -2.9133415 -1.160087 -0.005547285 -2.4835234 0.12257389 -0.119233005 0.4926442 1.8341011 -0.4632094 -1.0122879 1.8694917 2.4451058 5.163681 3.9475026 -3.1753073 2.032214 -0.26564485 -3.031401 -1.4675845 -0.97938484 -1.2461402 -2.0295253 0.49417365 2.4369516 -2.7596111 1.296903 -0.14721423 0.8046812 -1.9719625 5.793313 0.7862022 1.1442968 -1.8697022 -0.24980916 -1.2625406 0.35832033 0.121050015 3.0057094 1.2384586

Beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe(1-) is the carbohydrate acid derivative anion formed from beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe by loss of a proton from its carboxy group. It is a conjugate base of a beta-D-GlcA-(1->3)-beta-D-Gal-OC6H4-4-OMe.

-2.1291053 8.263788 3.7709703 -2.1779406 0.04082181 -20.336123 -1.0464016 0.48547637 8.168858 3.1295037 2.369891 -6.6823087 -7.3057137 9.629923 5.50657 -3.1574547 3.780316 -6.010027 -22.119482 11.423156 -7.1215887 -11.86974 -7.9692454 -8.019077 -7.7580204 1.877903 0.76487494 7.6223707 0.27811363 -4.7772236 1.1528904 -1.1278582 4.5132833 8.610196 13.632915 1.5392326 -2.8943543 8.351821 2.2972765 0.5771098 -10.144316 4.6855326 -1.5056131 -1.660233 -1.1082718 -2.0665796 2.3957832 2.2656302 -1.2863326 16.630035 9.370864 -2.6286678 8.796493 1.9043214 11.432135 1.0859342 -4.444461 3.8406572 -5.571381 -0.8515629 1.7970309 -5.247001 -2.3389063 4.431314 -4.6219926 -0.065556765 2.7592266 2.5860062 -1.0527537 -4.966487 1.1148354 5.000007 -7.214755 4.311729 -1.389721 -6.9803767 -16.451262 11.820567 1.0694984 4.936364 -5.6716633 -9.336134 -3.8255033 1.008299 3.9071507 -2.6032608 5.621139 1.7893164 8.319021 -3.6930816 -1.845506 -3.9093533 -1.2718061 3.0567782 -0.14958571 -4.0212655 7.14131 2.39115 -1.6918205 -3.5139623 6.1364164 -3.7899027 -12.616928 -1.3933923 8.662749 5.1961904 -0.76308835 -3.8182614 1.7581508 4.0266294 -6.662349 2.5783632 1.6116712 -2.640138 14.756283 -8.671198 -1.2402427 3.755727 9.2390585 6.6998954 9.113349 1.3982003 -10.624958 -4.4582357 7.7361574 -18.835882 14.252879 8.424621 -10.857074 5.8411503 1.2308967 2.7684486 -11.479041 11.864022 19.65694 7.0771923 4.311852 -3.9336653 11.794298 11.922165 -7.2894516 -0.29720876 2.6321356 4.501746 21.944141 -8.729862 -6.0268745 11.852758 -10.266511 3.3556495 11.461785 1.0159833 -11.492127 2.0955582 -0.99584293 6.308975 15.82773 6.0504813 14.870121 -7.044054 -15.714874 1.2800419 -6.724545 -1.4823871 7.8917766 -4.4497 26.890312 8.221155 -10.059427 -1.5235294 6.791872 7.9851646 8.304036 -2.4337394 -0.06212531 -0.93891263 10.311979 8.915267 -4.1736307 -0.530719 -4.9641542 2.47742 -11.55518 -1.3599885 2.2492244 -4.4594927 -0.804439 -5.778959 1.0180954 -0.6432714 8.150771 2.9980564 2.6183195 5.1978083 -3.0663943 4.5486674 3.4759936 0.13181081 0.7416475 0.6219802 0.9688155 -4.2872043 5.5720253 12.331789 4.5732126 -0.14911029 -2.787631 1.4404912 2.6635537 8.501743 -0.39933163 -0.034990177 -6.2149186 -2.4468827 -0.8294029 6.825591 -3.2950804 1.3541992 3.8345442 -6.2394476 0.21912709 -6.703407 -3.7927625 6.003669 -5.843533 -8.403268 -3.2894833 1.2205414 4.124719 1.1499586 1.3404934 7.3515983 2.7540972 -0.33466417 -2.9630723 0.7789304 7.9032454 -0.97469413 -9.4623575 -4.5653386 -2.4049916 -3.7138448 -2.3550355 -1.2932076 6.1001463 0.25084966 3.20659 -4.9506116 -3.462393 -1.1799492 2.4724803 4.787491 -3.5214548 4.136963 3.7393656 7.8475 1.2638161 -14.337273 -4.299808 1.0580063 -7.226563 -5.687057 0.26153877 1.5635052 -2.0668027 -3.6244783 3.3987021 4.135944 7.2616606 0.7743062 1.548673 -0.24530089 2.335275 5.228201 16.642908 9.163782 2.0529258 -3.466114 5.2357726 4.279006 -2.4922335 -7.3718963 -2.510562 2.3468764 9.275535 -8.008506 -2.2351563 -4.664159 11.619966 2.5924277 4.7739635 -2.9463198 17.1616 -2.4986405 4.0739336 -12.874043 -1.9285622 -4.2270513 7.802394 5.2626886

Resolvin D1 is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7, 8, and 17 positions (the 7S,8R,17S-stereoisomer). It has a role as an anti-inflammatory agent. It is a triol, a resolvin and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin D1(1-).

6.374005 13.403346 1.2698661 -7.306333 -5.016649 -9.444677 -9.280481 3.1410823 -12.250074 8.712492 14.60828 -7.762261 5.753206 6.42439 4.390852 -5.619941 7.4999285 5.161186 -19.337046 6.6083274 -3.9910598 -6.718815 -1.79422 -9.097173 -9.352565 4.7156496 8.036781 13.6016245 -6.397451 -9.125613 -0.45582044 -4.745117 -5.469673 6.207926 17.088633 9.470402 1.2325408 4.7118845 -0.25012484 4.2728624 1.5782461 -5.247119 -1.0004598 0.15124716 -7.8888803 5.776352 -0.6228929 2.0363264 -3.964076 2.065052 8.684313 7.2774005 5.073044 5.8423615 0.34119022 -3.5155559 -3.403349 3.3898177 2.3106105 -7.17321 1.4443462 -8.707387 -0.5122143 9.921062 1.5127447 0.3495522 5.62955 0.2620961 4.919721 -10.818117 9.100961 0.7541112 -7.324026 0.07196538 -2.40096 3.2883081 -7.8169317 8.767635 4.146132 5.6277385 -4.330047 1.5730128 2.87537 12.236611 2.176261 -3.6075356 -4.4938583 -2.3362842 11.95336 -5.494791 4.473226 0.63406664 7.988277 -1.8972895 -1.6235588 4.3562636 -2.5177548 1.0255879 -3.3203926 2.327841 6.0940843 -1.2283916 -7.509713 -4.094461 -3.7836902 5.3508425 -5.1137395 4.452253 3.8247688 4.4914117 -5.589023 -3.0722516 -13.075515 -7.4537225 -1.1116282 0.34261662 -10.91145 9.863963 6.0661287 11.3192215 12.594611 -0.65896475 5.0261793 3.850602 9.906483 -17.724974 10.981079 13.550037 -7.2034307 8.307531 9.692712 -3.3584955 -5.6642413 2.304579 9.806414 -8.451484 1.0815247 -0.5205417 14.293664 4.1870375 -1.5676765 0.43337977 4.6697807 6.62193 9.635996 -16.61089 -4.46051 7.489175 -7.0648174 -3.4312546 -3.2933922 -3.862143 -12.66914 5.0942554 2.5339217 -2.8020086 -2.0035393 10.455972 14.630557 -2.6086767 -11.269281 9.745722 2.1570842 -5.561376 9.886745 1.3745733 4.7386866 10.135937 -1.619457 4.841316 -2.9000947 13.2233095 -1.1801436 2.8920026 -4.5792933 5.2681046 14.703669 5.1300898 -4.638527 -5.3957386 2.2456567 1.6582226 -11.550349 -1.1483452 6.492603 3.6414638 -6.7626524 -2.8665144 3.4217691 6.570881 4.4457493 12.423597 3.2392628 -5.8767333 7.3509517 8.212776 9.794915 1.7692946 6.7809916 2.01597 5.069502 4.2534456 1.135426 -2.2582521 4.4332237 -3.9752247 0.9112763 -8.616114 7.15902 -4.462373 1.551276 4.3213315 8.622206 -6.6729994 5.5449424 -3.3156204 2.3277304 -7.456846 6.8315663 -4.3858833 -2.4604752 9.840177 -4.197023 4.2299 -14.19792 4.9005046 -9.694711 0.72760236 -3.695737 7.6357746 5.2220044 2.962789 2.6237342 -4.0394344 5.4547834 -5.651225 4.409054 -5.775069 -9.031426 -13.084699 -5.8323307 -2.5583804 1.7194958 -6.6585317 2.1523736 7.9954767 -6.7348194 -0.51776534 -5.220648 10.358833 9.2620735 3.9546456 0.962356 4.3375573 2.9882722 -7.800565 11.292044 0.8642719 -10.438511 -5.120996 6.7455225 -7.0616884 -5.1053905 -4.7109456 0.59947157 5.6059155 13.312058 -1.8651516 9.240913 -3.2124274 -3.3503783 -2.8764262 -2.0828679 1.2117898 1.20482 13.841694 -0.4294857 4.488418 7.0056276 -4.4159184 -9.403596 10.055141 -3.589634 5.7250376 9.388138 6.617989 -0.9110911 -1.2553202 10.174515 8.958543 5.761505 1.9632235 5.04069 -3.9682477 0.21463358 -0.6842865 -1.6541154 4.1582966 3.969889 1.831895

Cis-isogeraniol is an isogeraniol that has (Z)-configuration. It has a role as a plant metabolite and a pheromone. It is a monoterpenoid and an isogeraniol.

-0.4659583 1.2836101 -0.5459659 -3.6509063 -2.1612487 -1.4041358 -1.8518424 0.8986059 -2.2718596 3.8037298 3.7739725 -2.883945 1.6000133 1.8339455 1.8706661 -2.688094 1.5628715 -1.0770309 -5.550236 -2.2929165 0.41682097 -2.523859 -1.9594371 -4.0099635 -1.5563495 -1.2980479 1.3946476 6.4361115 -1.6234818 -2.801957 -0.27032578 -0.6157055 0.2511379 0.46016932 4.488315 2.3315141 -0.35892758 2.3928516 0.6992943 -0.3204819 2.3470802 -1.3677647 -0.031006813 -3.014122 -2.9511828 1.3298048 0.24526607 1.0472779 0.48539504 3.7102554 3.0264452 -1.6137767 3.191879 3.6504803 2.0773833 -0.80679643 -0.74080944 -1.2413493 -0.74414384 -3.3818858 1.7742412 -2.551252 1.3787686 4.6215587 -2.609381 1.5638661 1.545502 -1.7583563 2.1633413 -0.40397263 2.3924336 1.362412 -4.5176506 0.8529271 -1.3274655 0.11318866 -2.5872114 2.0646517 1.3796167 -2.6024897 -2.5992067 -0.14785099 -1.6117105 2.2057772 1.8315022 -0.14299768 0.54664195 -1.6079463 2.7256758 -0.70244443 -0.96751106 0.8221365 3.6340132 0.46408135 0.120036915 -0.12859616 2.201333 0.3416272 1.173989 -0.9504592 1.6866226 -0.6365241 -3.1719868 -1.4218038 -2.180326 2.2260053 -0.31682998 0.57413256 2.17209 1.7559186 -1.7458738 0.5391023 -4.489201 -1.9928573 -0.51750445 -2.528263 -1.9509324 2.8183637 2.1471748 5.2452374 3.6072512 1.2194536 3.7310193 1.793607 0.6169798 -5.8153358 4.275167 3.701676 -1.3325413 3.6080346 2.2340007 -0.52854264 -4.993866 3.231795 4.227697 -0.11362394 -0.5048645 1.7795877 8.816838 4.6263413 -3.8156853 -0.2338683 -0.7260186 3.1267462 3.2982578 -9.6169405 -1.8400115 1.9224889 -5.4828224 1.7124265 -1.8322349 -0.37451142 -6.3258533 3.2191722 1.8753574 -0.5634169 2.7527044 5.163067 7.2068324 -2.8087566 -6.218705 1.1394991 -1.1159475 -4.3154073 1.3275528 0.0927775 1.5003903 4.507692 -3.2279248 1.4017613 1.9562103 5.2549915 -0.13486539 1.9109519 -2.6635337 -1.264134 5.515276 5.196257 -2.7830596 -2.8615222 -0.5508839 -0.11148582 -4.2052236 -0.14480191 3.4322605 0.68573016 -2.084169 0.27065158 0.112427875 0.40461817 1.0822775 5.1382885 2.1087046 -0.45528737 1.0121617 1.3811066 3.5358338 0.4474927 1.346264 2.464453 0.37197837 0.14098193 1.9073915 3.1290855 -0.23508982 -0.9596422 1.2007849 -2.536994 0.7842722 0.31554022 -2.6132643 1.4348658 0.33019516 -4.175277 1.7846992 -0.17988522 1.5439749 -0.67540365 2.5857139 -1.2090257 -0.35933158 3.9888463 -3.0869448 2.2369614 -4.895242 2.744103 -2.1001132 1.5366266 -0.24191399 0.99383366 0.7900696 1.034725 -1.9243627 -2.7234895 1.4920439 0.66441596 1.280445 -1.8779035 -3.2302356 -3.423169 -0.2640439 1.8965878 0.42480934 -1.5097716 -0.57428926 1.8582886 0.024122147 0.18639195 -2.0565617 3.2356975 1.7365187 0.38234204 0.22699651 0.6080595 1.4776794 -2.3049738 1.9095222 -2.246319 -1.9154528 -1.3013349 -1.0814257 -4.723729 -2.307239 -0.15123227 -0.11147794 3.399523 2.788545 1.8828684 2.576508 -0.60116476 -2.1563056 -1.3969322 1.3621405 2.337913 0.726561 2.847143 -0.14248624 0.99221635 2.3342137 0.14437462 -5.5071163 4.609631 -2.529736 -0.66693234 3.2594273 -1.2815537 -0.44142228 -0.34240046 4.8799715 3.5255692 3.6671114 1.5179024 3.2336788 0.79791826 -0.4698425 -4.2222652 0.33875176 1.3803706 1.4341723 1.2795352

2',3'-dihydrosalannin is a limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has a role as a plant metabolite. It is an acetate ester, a member of furans, a limonoid, an organic heteropentacyclic compound and a methyl ester. It derives from a salannin.

6.2106185 9.2610235 -0.8863248 -5.669091 -6.796943 -11.861017 -10.303036 -0.5803178 3.1539297 8.807229 10.347464 -7.9713273 -0.99408996 10.771041 3.199403 -2.2126827 15.151424 -2.5777333 -17.879538 6.205185 -2.4107418 -15.943459 -9.009142 -4.1066833 -11.071043 0.19472367 0.7828296 19.396585 -2.1110919 -9.515026 3.9792595 -2.567327 -2.4799411 9.965748 14.655963 -0.30771017 -2.4071596 9.483061 -2.7368162 -1.5975819 -6.623908 7.8677006 10.37026 -9.217601 -3.1545508 -11.150076 2.1852062 -1.2339344 0.34874648 12.444399 11.650366 -8.167045 9.09029 2.476934 7.42374 6.559674 -6.17058 2.1256337 -6.431282 -0.38487965 5.411885 -10.295323 -5.5038223 20.692724 -4.682588 -1.7509143 7.7426267 7.333076 6.833258 -2.9653378 -7.9008036 5.1031165 -12.248753 1.2405299 2.1952767 -3.809709 -14.054415 16.92684 5.097512 10.718274 -4.808854 -2.222623 0.1453975 9.18393 0.99606556 -6.4126987 3.3497338 -5.863057 16.867605 -6.234732 0.6000076 -1.3268605 -1.7345778 3.2873297 -4.8279724 5.066094 5.8436594 6.1083374 -2.2094643 -7.5425158 2.8341026 -15.324751 -11.771899 -1.9627677 9.489784 7.288935 -2.9148757 -16.746624 -2.1956265 9.493723 -7.118242 1.7358612 -4.0762615 -4.577597 13.433628 -7.542095 0.42387503 0.71932495 8.033001 10.173147 6.2425785 2.4822073 -5.5840616 -4.1319847 13.273479 -22.986086 19.02808 5.086485 -2.8551853 11.04768 5.9204125 1.5259935 -13.138659 13.020633 16.127384 5.7965884 3.4703026 2.5734355 13.133215 14.987163 -6.047355 -2.1541953 -4.252543 3.6777449 11.682632 -13.242805 -6.516799 9.277823 -12.141659 -1.2308222 0.43346578 -0.032321796 -16.589174 3.1248753 4.13587 -1.5385555 9.6138315 8.847139 13.229507 -12.01249 -14.743349 3.2361295 -4.1058803 -8.58317 -6.0288444 0.62351924 22.115858 13.26366 -18.25363 -4.2741632 4.4408984 12.037641 2.7340739 5.725098 -6.4543056 -6.122807 5.660815 14.547483 -4.684711 -0.11220279 -2.1388984 3.2431145 -15.212969 -2.1535766 2.521923 -2.20962 -9.541087 2.4535697 4.3761997 2.4233854 7.6739016 4.8906016 2.1838777 -2.6502035 5.0598407 -2.9742868 13.369527 0.079850085 1.8360339 6.003573 -1.6655977 -2.3688807 5.1630106 16.355448 3.1079059 1.8956981 7.8385925 1.8865263 6.6732726 9.782223 0.40799 -3.2175736 -4.984697 -12.844233 0.536589 6.200494 0.5574806 -0.8894761 4.0294533 1.0396032 4.126913 -9.444745 -8.294677 3.8290036 -8.68127 -7.170948 -0.8896121 2.706033 1.9064966 5.053192 8.349712 7.5085526 2.1090229 -3.643116 0.57317984 4.5601563 5.314083 -0.116751626 -7.2087646 -9.214558 -3.5819976 1.2921958 -8.09897 2.0206535 -2.4104686 -5.5953403 -0.70773596 1.9586444 -7.5911264 -7.3014474 4.1946244 3.92426 -6.1329513 -3.5080724 1.2338682 8.868409 3.3654914 -8.404252 -0.32781327 0.24010335 -6.9021707 -2.4180336 -2.7247844 0.61767083 -4.2379613 -2.353668 -2.5610323 0.81559324 5.4259634 0.06719446 0.75683516 -7.2301908 2.538483 9.672455 12.349404 -0.41204602 0.9178268 1.9422548 0.021573097 -1.200943 -16.61758 -5.213865 -3.8165107 7.899861 3.8930037 -7.845043 -6.021941 -5.04243 14.046788 1.6446457 7.954835 -1.1207459 20.251616 1.2340481 -3.3434753 -20.220407 3.6942492 -3.9157267 0.0725784 12.181937

3-fluorobenzoic acid is a fluorobenzoic acid that is benzoic acid substituted by a fluoro group at position 3. It is a conjugate acid of a 3-fluorobenzoate.

-1.1808283 2.8553047 -1.9946806 -0.9198154 0.44515145 -4.173433 -3.6619322 2.0194545 -1.8064399 1.3037158 1.5740751 -2.8119442 -0.5730697 2.8992915 1.0147343 -0.93719524 1.719159 -0.22312653 -3.8311098 2.9570336 -2.9268055 -1.8353798 0.006472422 -3.6979334 0.44495553 -0.6025216 0.072243765 1.81494 -0.3186547 -2.1009462 -0.8386105 -0.6588421 1.5812792 2.530552 -0.8287442 2.6454825 3.1087317 1.1192261 -0.27679777 -0.00022008829 -2.2296278 2.1984437 1.2576612 -2.6179159 -1.6295259 -1.3654877 2.8696544 -1.7387582 -0.69129324 1.5603579 3.3481944 0.75775266 1.3597655 1.7170302 -1.2918211 -0.26171136 -1.2347486 -3.2918947 -1.4422325 -0.27355197 0.5863996 -0.5292545 -0.059494153 0.5166979 -1.0630317 1.4385816 0.40171564 -0.2673598 -0.28177583 1.6570294 0.6563665 1.676235 -0.6223911 -0.058533102 -1.7074454 -1.5418353 -1.481723 2.1931233 3.3453677 2.5834672 1.9321232 -2.387806 0.140425 -0.4859565 -0.083609045 -1.7914412 -0.007090792 -0.13787583 3.609511 -0.25513345 -1.8624252 -3.6693175 0.34836042 0.61279 0.58850056 0.33190706 0.71213084 -1.2918485 -4.1076035 0.13580133 -1.0411509 -2.1591744 -2.2186613 -1.5230446 0.9080105 1.3558853 -0.4701844 -0.99790716 0.008620501 0.8466465 -0.6557913 -1.5752267 -1.2209309 -1.5438758 1.9658049 -2.4762998 1.7478625 1.8530387 0.004580125 2.7229698 1.0967207 -1.5928483 -2.3709302 -0.97963524 2.6514587 -1.5969335 2.6900012 2.851607 -0.20284718 0.39791137 3.195672 0.99919766 -4.61864 0.75413436 3.666995 2.1166804 -1.2423255 -2.2003481 1.2797174 2.382933 -1.0940218 0.3913111 0.0048366487 1.6749512 4.4718394 -4.627705 -1.4100156 0.7034559 -2.8196929 1.7850472 3.4267337 -3.380346 -4.3647127 1.2250971 -0.16345811 -0.20639473 3.4684427 0.31887108 0.69006515 -3.3331022 -0.875634 -1.2458621 -0.7304846 -0.9780507 1.8072308 -2.446807 5.307494 0.45940584 -2.0517526 -1.1107033 -0.10104192 -1.709989 4.421157 -0.30495942 2.4640589 -1.815907 3.017829 0.61004406 -2.3971393 0.20025456 4.7211328 -0.018117934 -3.1534798 -0.75865 2.8493977 0.5741389 -4.180866 0.7717734 -0.020857517 0.9715838 4.667474 -1.2149996 -0.2926526 -1.2565774 -2.7558484 -1.7716877 2.55668 0.11700037 -0.6349932 -0.09396744 -0.14216888 -3.1218803 0.026801959 1.7316808 -0.6084827 0.8152353 0.8965389 -1.3994888 3.3417954 2.1715941 -0.69914013 4.019596 1.1166519 0.3625013 4.3988967 0.29044253 -2.2935448 0.49857628 -0.35424823 -1.8570521 1.36472 -2.4727297 -4.7205725 -1.0285312 -3.5181427 0.32396498 1.7816694 0.48359865 0.8434156 -1.3148248 1.4352523 5.463289 0.5666545 -1.7261771 -0.875719 0.6691652 -1.3870238 1.2712245 0.33044156 -0.902082 0.28978443 -1.6554015 -2.4431674 2.3401327 -0.7997972 -2.6071436 2.770677 1.1195927 -3.1989684 0.4668133 2.4274244 3.396273 2.2143764 -0.53920376 -2.7656708 -0.016863912 2.26922 -1.9783435 1.1163265 -3.3982697 -1.5768816 -1.2423418 -2.2912276 1.7850648 -4.107767 -1.3322546 -0.08921863 -0.050840065 0.057648815 0.8457553 1.2118621 0.017376363 1.4227629 4.1497235 5.242404 -2.1238768 0.5842137 2.3886888 -0.6030763 -0.17129508 -3.623026 -1.6536136 -1.0403831 2.819408 1.2139145 -1.4283792 1.54466 -1.0025111 1.1683073 -0.3049852 1.7322468 0.396371 3.528532 -1.2935166 0.77354556 -3.2958426 1.1650566 0.20030355 1.7243109 3.469983

N-heptadecanoyl-4-hydroxy-15-methylhexadecasphinganine is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.

1.833697 7.023324 2.8414207 -13.330161 1.3969853 -10.080301 -4.255603 8.556792 -8.524133 4.1312456 8.337746 -15.785601 -0.53249514 -3.8426232 -3.3970811 -5.705166 -4.168509 4.934019 -15.181133 0.3388193 -11.866948 -7.863717 -1.5459926 -20.047455 -3.9136317 11.869961 2.4622858 12.078721 -8.544634 -10.012507 3.2124975 -8.967828 -2.7355878 10.20888 11.197816 9.834722 -8.835474 19.890621 -5.8501215 11.607188 -4.165123 -13.983184 -1.5962745 -3.7514966 -15.859711 -0.8955274 -3.886655 6.8395042 -1.2032672 12.960733 10.868119 5.579083 8.736842 8.206276 8.04976 -9.675544 5.1586185 -0.04613702 -0.0008288026 -5.7522993 -3.2889016 -17.760738 6.3327146 19.465399 7.1285725 1.2365831 1.5354443 -0.82029706 1.9926662 -2.3535237 -1.2422283 0.39159027 -8.587814 7.801015 -5.316444 -0.13302785 -2.8656611 8.220135 2.0687637 3.9831898 -11.910135 -3.16178 0.12233138 11.057004 4.982704 -3.4123795 7.1446695 5.6154156 20.307451 -7.2465234 2.574636 7.344947 6.3388233 -1.1821643 2.5797136 1.8865279 0.67769116 1.9928495 4.8776236 11.929354 8.428335 7.275282 -8.106413 -2.5427039 -10.403089 4.9254937 -0.7898197 5.867053 4.0631485 12.951145 -8.3186865 4.9657083 -12.674371 -2.605667 3.1013448 -3.6738694 -2.8399673 7.3482747 8.723652 15.577516 15.819064 8.006752 -12.528172 0.3638496 4.7940364 -19.997099 11.763476 18.363953 0.6603372 7.718168 18.436476 -7.974789 -7.574151 7.596614 10.413649 -5.4815025 4.5535645 3.9205413 22.930805 -2.5230732 -11.383724 0.71156335 1.4793781 9.213863 17.509033 -23.822748 -7.3478 15.460376 -12.424542 2.0254471 4.4588385 -1.1660182 -12.317421 6.535314 -6.552485 3.6919417 9.126122 15.466318 21.673046 -1.7737635 -14.445233 2.3935046 -9.058949 -12.649556 10.368592 2.1758494 11.354004 11.564548 -6.6391897 10.656089 4.3585286 15.138497 -1.8118035 0.2700814 -5.4865665 -2.5152693 21.64931 12.11247 -21.302933 -23.767855 1.992026 1.3410857 -7.971523 4.67014 11.531799 7.0114446 -2.2061892 1.8607044 9.072278 15.734144 5.1494017 19.066422 -5.099008 -2.6193624 -0.2834526 1.7516779 1.3856074 11.268006 7.5372667 1.4434257 -8.778612 -0.5645134 6.053436 6.7282605 3.2512398 -11.669856 0.97684 1.0662447 1.1931654 1.1060897 -3.006849 -2.8530774 5.6419163 -11.586604 -1.2734225 1.2519968 -11.710071 -1.3077525 12.722102 -5.943291 -5.207275 7.744846 -6.6719522 7.2631755 -26.83394 2.6999712 -7.6197577 2.396047 -12.144968 13.353565 -0.2614274 3.0646796 -10.254473 -6.4069996 3.7501166 -1.4254644 15.28043 1.7432201 -7.0884166 1.4717617 -1.9792863 -4.044153 6.002246 -4.2580004 8.601406 5.76847 2.079312 -4.9384236 -6.9154186 10.651381 10.168938 -0.20088841 -1.2928362 5.5329237 1.5139493 -5.9704275 9.152497 -10.224463 -9.736642 -3.771374 3.2672656 -8.828048 -1.2414606 -4.919534 8.394009 1.0992632 2.019854 -8.008581 12.794433 -6.242686 -6.1800013 -7.1108027 -0.7783054 3.0529182 5.148228 16.104725 -5.6527734 -5.8714576 9.712523 -5.7783895 -8.891903 -0.3629927 -3.3878732 -1.6415628 16.265251 5.1102734 -0.041861847 0.7450098 11.467546 8.4278345 13.847593 3.474042 11.581389 -4.4269037 2.7136736 -14.676431 5.8021317 -0.13150205 7.1230264 8.322474

1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol(1-) is a 1-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) in which the 1-acyl group is specified as arachidonoyl. It is a conjugate base of a 1-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol.

5.0422006 16.485327 4.472235 -6.7072344 -0.75776106 -17.378862 -4.931656 3.192299 -2.4525132 9.416433 13.573085 -9.19575 -0.7168866 5.1907954 3.1478174 -3.8242722 7.5747466 3.665341 -25.023455 7.858094 -6.5403204 -10.091127 -3.906276 -12.446639 -12.135948 7.395805 3.1081505 15.010777 -5.247183 -9.890472 0.42831078 -6.622797 -3.7658224 9.96008 23.47778 8.024643 -1.5509582 15.788433 -0.43383962 6.129286 -5.542206 -8.194751 -4.7464075 -4.6121597 -12.519168 4.2390757 0.16955937 5.7919793 -4.401328 13.873294 15.537636 5.367914 13.373728 6.0686016 12.632742 -7.206137 -2.529599 5.0673013 -3.5680597 -6.6882987 3.7295663 -15.932218 1.8002323 17.308758 0.8896836 1.6330283 4.9627333 0.29491723 5.8183 -12.224094 4.38402 1.453515 -11.214933 5.4072385 -1.513196 1.9186574 -12.660688 14.998591 5.15557 4.9089217 -8.655537 -4.535633 0.3656363 11.65859 3.3146536 -1.720981 6.830641 4.017427 17.414244 -10.947613 1.8767123 2.0072742 8.44863 -2.2455502 -3.594648 -1.2994142 7.289468 1.3877366 5.1636252 3.2134979 10.7626095 3.2566833 -13.054905 -2.5652256 -5.0472608 5.53939 -0.4272231 1.8487852 6.1546364 10.831248 -10.035939 2.4876459 -10.682721 -4.8710833 7.1530013 -0.718864 -10.487363 9.584377 13.247077 12.478947 20.714994 1.4027139 -6.5461636 -1.2623317 11.616912 -29.172443 18.15561 20.449615 -10.407108 17.335644 11.7770605 -5.2791357 -10.783076 10.063936 21.353329 -2.479571 7.3989635 -1.4512073 21.104351 10.984648 -7.0548825 -0.29273123 3.140919 6.102577 22.157913 -20.796106 -6.6400084 19.83736 -15.748093 0.8323312 6.431793 1.2689826 -17.32728 3.2488549 -2.827331 5.836229 12.118952 16.188568 25.788322 -6.8946047 -20.71877 7.543657 -7.687853 -6.54681 13.331789 -1.428477 18.320751 13.479335 -11.71548 6.826894 7.558022 15.823273 3.2094116 1.6987317 -1.9199734 2.620609 20.111492 9.4263115 -8.095926 -7.2360096 -4.9709435 3.7957492 -10.6405525 -0.061803028 8.478555 0.6857835 0.09708385 -4.517562 6.0955615 6.594391 4.972676 17.600042 2.5620854 0.42397472 2.2567222 8.192724 7.906932 6.236507 4.173705 3.1437533 -2.8093758 0.26382664 6.3843527 7.293672 7.560436 -3.957137 -0.41309968 -3.1476693 4.8520184 4.6178 -2.901313 1.2171196 3.2872322 -10.313322 -0.8016439 0.1057028 -1.2655156 -5.2049794 13.476038 -7.846459 -5.9668794 7.9298887 -6.685981 9.3136215 -20.729298 -1.5598106 -12.605508 -0.2786136 -2.772763 6.4260683 6.7725263 4.945797 -1.046754 -5.5789847 2.1705303 -0.025747225 19.252836 -3.9471245 -13.707102 -8.643471 -3.7449439 -2.0405157 1.9647214 -4.6858897 7.823436 5.8749146 -2.7532415 -2.5241382 -3.75548 11.797098 10.674891 2.7020955 -3.4101536 4.8038344 8.143849 -0.64558524 9.393715 -12.774157 -11.648894 -2.1379776 2.3092668 -7.339501 -1.2980083 -5.5892906 6.913542 0.09330421 8.942959 -3.4571564 13.316859 -5.090636 -4.9380674 -0.42140734 0.7184037 0.5520284 8.221637 23.318155 -2.51348 -6.6506395 12.698124 -1.1585735 -3.6667104 1.7930245 -5.6949687 0.5950632 14.736497 3.5266294 0.12475789 -9.608437 11.38996 8.790194 7.893201 -0.9036643 15.854337 -3.4701107 7.298037 -9.722285 0.41902983 -0.23511013 6.0931816 5.2307467

2-hydroxyadipate(2-) is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxyadipic acid.

1.0470248 2.0366354 0.9862453 -3.114738 -2.2775266 -4.802162 -0.23122235 2.649649 -1.0097862 1.7245667 1.696934 -2.9823158 0.030912116 -1.6621294 -2.0039186 -2.9108555 -1.0058186 -0.064135455 -3.0210245 1.1508563 -4.5863905 -4.386743 -2.484037 -4.491292 -1.4709978 2.4947634 2.3607066 2.292863 -1.4984877 -3.5549283 -2.014274 -4.2395244 0.28476498 2.7382452 2.250034 1.758989 -0.44488615 3.508642 -0.63674134 5.850552 -2.1507487 -2.0340385 0.7301965 -0.29386905 -3.3606544 1.4891844 -0.5367968 0.7513881 -2.2023017 1.8665018 4.101453 0.8484539 2.283721 3.353231 2.8231611 -0.12502399 1.8764763 -0.84370375 -0.82645774 -0.11602354 0.18726099 -2.3930833 0.8830264 1.94085 -0.32571822 1.1183925 2.130598 -0.52805203 1.4938371 -0.98245776 1.9503505 2.4637785 -3.092588 -0.48221326 -3.210163 -1.0057796 -1.8767768 -0.28207234 -0.12039594 1.3250643 -2.4763925 -3.674908 -0.8600494 0.46471792 1.3819404 -1.6380281 -0.09302473 3.812185 1.2651418 0.5263454 -0.42415345 1.4374449 -0.41849685 0.9469128 -1.3103186 1.3817253 0.8670001 -0.7083504 -1.3753147 0.43332952 2.228117 0.11990704 -2.6467555 -2.942472 -2.6602514 -0.1439418 -1.3779829 -0.48662445 0.636988 2.0103707 -1.8710585 -0.7129527 -2.6412973 0.6066481 1.562643 -0.5727422 1.3495009 0.15687343 2.1248567 2.5510776 3.9520502 -0.44670603 -2.6838984 -1.3679478 -0.004659772 -2.9042225 3.0253775 4.6700397 -0.1785915 0.40849474 4.0103316 -0.79116446 -2.7458737 1.1975839 2.8329906 0.58190674 0.7020704 -0.6774498 6.6828556 -0.67706466 -1.1172128 -0.07507955 0.20616405 4.2240734 4.4695015 -4.9940047 -0.07448007 2.2373166 -0.57651067 0.9693551 0.1762518 0.4046748 -4.217525 -0.6753409 0.4738069 0.37038648 4.204783 2.2413452 3.3393438 0.19645056 -5.2466326 1.8456925 -0.66032314 -3.4602263 1.4067458 -3.3441675 3.2057498 1.7049017 -2.9447587 2.2050943 0.19459613 3.1803274 0.40616235 0.3575722 -0.03487838 -1.1876875 4.395777 3.4644232 -1.716353 -5.487904 3.22541 -0.25874946 -3.2801702 1.7523538 1.8465238 -0.025656972 -2.373047 1.3038772 1.6839714 3.4990177 3.528802 5.308076 -0.16392753 -0.65883243 -2.8323073 0.9613892 1.4932035 2.3224223 0.0956751 -1.6113127 -3.718504 0.01391351 1.8483766 3.009345 -0.121356286 -1.7834121 1.2625222 1.2849958 2.0321681 2.1616626 -0.2001269 -0.6984351 -0.09193869 -1.2458205 1.9247136 -0.61768603 -4.1757708 -2.2060566 2.2742095 0.051683143 -0.2552011 1.7314748 -2.3996384 2.4204395 -5.750482 -0.6117554 -0.17520857 1.400366 -3.1342924 1.51329 -0.0026342236 1.6332958 -2.4453769 -1.6238914 2.0754519 -0.6484688 3.6667233 -1.2186143 -0.88548994 0.13129368 1.6334666 0.026104957 -0.6573539 -1.1402327 2.8497024 -1.3648654 -0.117704615 1.1517352 -1.9044727 0.8909861 3.7534354 1.2843161 -1.2243677 2.321647 -0.9954535 -0.38095728 3.3576298 -2.624835 -0.20402732 -1.2393073 1.7638274 -2.8710997 0.7595575 -0.84467983 0.18945216 1.6859686 0.5339272 -0.5637158 3.418783 -2.4523337 -1.0399826 0.73526275 3.0173962 3.3999622 2.8898895 1.8200457 1.0810043 -1.2574977 -1.4036989 -1.1854229 -2.4098604 0.0072182715 -1.4359306 -1.2239228 3.8741086 -0.20903434 0.25495484 -0.6063843 2.3317368 0.44382328 6.0152698 1.021166 2.9654703 -2.1515846 -0.69697356 -3.6201587 -0.11647478 -0.07344654 4.0915694 1.4697475

Cadmium nitrate tetrahydrate is a hydrate that is the tetrahydrate form of cadmium nitrate. It has a role as a carcinogenic agent, a genotoxin and a hepatotoxic agent. It is a hydrate, a cadmium salt and an inorganic nitrate salt. It contains a cadmium nitrate.

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Bhos#28 is an omega-hydroxy fatty acid ascaroside that is (3R)-3,16-dihydroxyhexadecanoic acid (oscr#28) in which the hydroxy group at position 16 has been converted to the corresponding ascaroside. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#28 and a (3R)-3,16-dihydroxyhexadecanoic acid. It is a conjugate acid of a bhos#28(1-).

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N-tricosanoyl-15-methylhexadecasphing-4-enine is an N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 23 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphing-4-enine and a Cer(d40:1). It derives from a 15-methylhexadecasphing-4-enine.

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Ginsenoside Rb3 is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranoside and beta-D-xylopyranosyl-(1->6)-beta-D-glucopyranoside respectively, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite, an antioxidant, an antidepressant, a cardioprotective agent, a NMDA receptor antagonist and a neuroprotective agent. It is a 12beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside and a tetracyclic triterpenoid. It derives from a hydride of a dammarane.

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Beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-) is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol It is a conjugate base of a beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol.

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5-methoxytryptophan is an L-tryptophan derivative that is L-tryptophan with a methoxy substituent at position 5. It has a role as a metabolite. It derives from a L-tryptophan. It is a tautomer of a 5-methoxy-L-tryptophan zwitterion.

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N-(2-hydroxypentacosanoyl)-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.

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1-tetracosanoyl-2-octadecanoyl-sn-glycero-3-phosphocholine is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are tetracosanoyl and octadecanoyl respectively. It derives from an octadecanoic acid and a tetracosanoic acid.

7.342475 10.554488 5.101377 -15.400423 9.0991 -12.289839 -5.4224124 14.231326 -10.782929 7.4821596 15.366778 -18.82215 3.35249 -4.277486 -3.7365053 -11.083862 -5.318923 13.486378 -24.09361 -1.1351597 -12.752508 -10.104943 -0.10175654 -27.867178 -8.725757 18.504156 -1.0645524 21.042913 -14.430207 -14.393974 1.6434408 -12.295562 -3.4407732 12.417315 16.49613 13.976416 -11.923078 36.120106 -4.440117 16.075903 -8.120923 -19.57704 -3.8458192 -7.796134 -25.411478 0.05097457 -2.873689 5.888743 -1.1634369 11.760249 19.486555 6.2137046 14.971935 10.366761 14.679544 -18.951372 3.7322567 -4.5481634 -1.6120644 -8.637029 -3.8958223 -25.586662 4.1287646 28.61978 13.728477 2.9646816 -1.027215 -4.6760883 10.759483 -5.531485 -1.9745532 -2.7042 -12.146197 16.076572 -3.6980631 2.720054 -6.9786286 13.451778 3.115607 6.175981 -15.267599 -4.2471757 -0.25121993 14.371959 4.015789 -0.32776734 11.745045 9.827977 29.250486 -13.068654 3.719609 15.2462015 15.030992 -3.9516072 -1.3536323 -1.1594054 8.97121 -1.7584755 15.283652 18.543766 14.168514 12.166797 -9.872898 -0.9377675 -25.169853 10.710819 5.535946 -1.6535611 10.184271 25.183605 -12.859884 11.875534 -20.8771 -3.037229 7.3250117 4.233798 -3.8518038 7.555403 14.147586 20.114628 29.071928 7.1836023 -19.815842 -1.0235587 9.307821 -40.500008 20.878853 27.965382 5.453068 17.848099 26.649233 -17.563139 -10.438792 11.146182 17.105288 -2.7054148 13.040781 7.8287086 32.584457 0.02443806 -16.591515 3.661651 -0.07240647 10.49133 29.11931 -35.19087 -9.188593 28.862844 -20.351402 3.5786738 10.654654 1.1051258 -18.965807 5.210324 -14.157069 11.663737 13.808706 27.103426 36.811596 -1.9968125 -22.624798 7.6698923 -16.701387 -18.181639 19.972523 0.8148762 14.252159 24.103767 -12.351069 18.73261 14.898826 23.795753 -2.8036714 3.2258422 -5.875768 -2.8458047 36.85334 11.569264 -27.54602 -31.030582 3.4106936 4.6441855 -12.05138 -1.652987 17.003922 10.888676 -7.054019 3.790821 11.186115 20.173578 8.733832 32.95918 -6.194734 -2.3682878 -2.2576115 1.1350447 1.7246408 17.167927 10.245117 4.375117 -19.864576 -3.9440594 8.333772 8.6556425 7.265766 -15.395364 2.2966323 0.8100682 1.6233056 4.688371 -12.009251 -4.001091 10.640077 -20.73876 -2.8206036 -0.16040468 -15.788518 -0.5094074 24.645111 -7.3810782 -8.53536 13.582715 -13.581752 9.57768 -42.103317 1.8819586 -12.699364 0.055353425 -13.1471615 16.33431 3.2318435 7.9181128 -13.96827 -13.55336 3.9064605 2.322597 29.037497 0.078670956 -11.767227 2.981237 -1.5103041 -5.8629365 9.101117 -8.282977 9.275772 7.180571 6.068437 -4.890706 -7.0615034 16.776232 11.434799 0.11764724 -1.0171973 2.5017695 3.1222987 -4.983538 12.3783455 -19.024746 -15.6460285 -11.142598 5.9191203 -13.639359 -0.153081 -12.934837 18.751371 -1.6490431 0.3236334 -16.351835 17.39801 -8.172858 -13.620336 -7.3849745 7.60768 5.0599723 5.31073 27.58237 -9.840019 -14.519035 16.951704 -10.223693 -8.588181 -6.098238 -10.346635 -5.7027555 19.962584 8.918508 6.9844036 -4.368225 13.168905 10.370574 21.854776 7.8291607 14.576724 -2.3794315 12.277413 -18.507444 8.555292 2.4440522 10.985934 14.379495

20-hydroxyprostaglandin E2 is a prostaglandin E derivative that is prostaglandin E2 in which one of the methyl hydrogens at position 20 has been replaced by a hydroxy group. It is a prostaglandins E, a secondary allylic alcohol, a primary alcohol and a triol. It derives from a prostaglandin E2. It is a conjugate acid of a 20-hydroxyprostaglandin E2(1-).

2.0319233 9.221247 -0.70857286 -4.91239 -1.7138178 -7.599616 -4.150837 2.7868469 -4.1477637 6.238345 5.0183477 -6.311011 -0.8033868 4.840819 0.78317815 -1.7924136 5.904434 2.9506762 -12.746823 5.381203 -4.589576 -7.3477726 -3.4698796 -9.6937895 -5.712651 6.8199997 3.404917 12.148057 -2.852234 -5.4760933 -0.11971301 -4.565681 -0.6273339 7.566916 12.459421 5.6106687 -1.9428326 8.89921 -4.104562 3.3003974 -2.2656958 -4.864247 1.9492683 0.040560797 -8.833836 0.7858826 -0.05924751 2.5494976 -1.4694695 7.065368 6.5325694 2.0648754 6.828393 4.079416 2.9003255 -2.6888425 0.060435783 1.5290754 0.41789004 -4.405564 0.33228934 -8.380029 0.30937243 10.424549 0.9590429 -2.195714 2.3704975 1.9602187 2.5424018 -7.3853526 2.6831758 2.2856772 -4.9264197 1.9846536 0.22514312 -0.5032973 -5.366558 9.381199 3.0142832 1.8141415 -5.7363133 -3.1689384 2.064832 6.5683722 2.3950608 -2.662279 0.33395097 0.13087915 10.291051 -7.389141 1.6258175 2.4669943 5.7013807 -1.2196156 -2.0168884 0.9461802 -1.5052017 0.16975687 0.07554233 0.7501044 4.011409 -0.36353534 -7.45748 -3.297935 -0.77189654 4.8887095 -3.189801 2.3480184 2.305638 7.368035 -7.1481605 -0.25867042 -6.99514 -3.414796 2.8312845 -2.9876745 -4.3392277 5.5175366 5.3273163 8.943262 9.648453 3.0502717 -3.8665419 -0.49567303 6.51114 -14.363746 9.404376 10.234954 -6.9424596 6.7270145 8.556195 -3.2878344 -5.764497 2.3976936 10.163422 -1.8652478 4.234805 2.0706384 12.484538 4.4906406 -3.1100955 0.63206947 1.8565214 7.223581 9.19358 -10.880318 -5.124094 9.281028 -7.9497223 0.87705326 2.3222895 -1.7064455 -10.323437 2.4892817 -2.7591157 1.5080647 6.1850405 8.021346 12.967638 -4.470662 -12.219754 4.319497 -3.2760286 -5.658723 3.8662188 -1.2374395 9.06321 7.7043743 -5.157177 3.8629465 0.15415666 8.037258 1.3434073 0.38369107 -1.8749151 -0.03350334 10.614441 6.15532 -6.6855516 -4.3588862 0.53787005 0.39368987 -9.341603 1.3804606 6.520358 2.08808 -2.155204 -2.4791965 4.9989505 6.1049514 4.692341 10.271498 1.0122854 -1.5083276 0.44917384 6.420241 5.6192703 4.0087204 4.533814 1.8103825 -1.0030544 -0.6677107 3.7262733 3.823999 4.0299478 -3.4986217 0.5101537 -3.9152904 2.308807 -0.36516494 1.1639858 2.2898772 3.8228436 -8.577548 2.6793072 -0.996027 -2.492347 -4.723303 4.2414927 -4.6531806 -1.3374106 3.9965756 -4.06416 6.348925 -12.591367 -0.11273709 -7.169392 2.3575268 -4.405316 3.581253 3.3144662 0.38138166 -0.8373871 -2.3069355 0.57714087 -1.3083715 8.987209 -1.2077054 -6.6767116 -5.460182 -2.7544172 -3.5247722 -0.7395934 -2.8029244 4.416994 2.2222114 -1.6802663 -1.4950507 -4.0729885 4.6143513 9.216858 1.2728277 -2.6652079 4.2744246 3.2740092 -3.5649934 9.851728 -5.917773 -7.7765765 -2.5903742 0.9427591 -6.095468 -3.083462 -2.4251795 1.4170136 1.1292096 7.3914247 -3.821999 7.58114 -2.9955978 -4.1121855 -0.41055316 0.1041618 1.9717524 3.9640136 10.593272 -1.5485888 -2.9491482 3.852994 -5.1470904 -7.953087 2.0292616 -1.0916362 0.3152514 7.1646266 0.12186443 -2.6376195 -1.9584948 9.047888 5.818776 3.4272661 -1.608701 8.781957 -1.454379 1.1236416 -6.9891834 4.433034 -1.1633633 4.5810757 4.109155

Platensimycin is a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-amino-2,4-dihydroxybenzoic acid with the carboxy group of the oxatetracyclic cage component. It is an antibiotic isolated from Streptomyces platensis and exhibits inhibitory activity against fatty acid synthase. It has a role as an antimicrobial agent, an EC 2.3.1.85 (fatty acid synthase) inhibitor, an antibacterial agent and a bacterial metabolite. It is a dihydroxybenzoic acid, a polycyclic cage, a cyclic ether, a cyclic ketone, an aromatic amide and a monocarboxylic acid amide.

3.049424 4.749871 -2.6595142 -5.499531 -2.7381122 -7.030409 -4.111015 4.2444572 2.0698154 5.8165946 7.335505 -6.1588106 -0.6516913 7.062596 4.955335 -2.7851202 12.248677 0.4185689 -14.110738 4.8664255 -4.052665 -15.474061 -4.990505 -2.951897 -1.5969597 1.791545 2.2954664 11.020892 -3.1600485 -8.711072 -0.17644882 -4.2513847 1.6253502 8.516948 6.871622 3.8380668 -0.21974328 7.6810794 -1.6381766 0.36133578 -4.359377 3.870065 7.9445033 -8.610973 -3.9003696 -2.2996008 2.929261 -0.84534734 -3.3415205 7.938187 8.258307 -3.1217492 6.905042 5.1047425 0.74311155 6.2626953 -3.933136 2.389517 -2.9398088 -2.3544402 8.512506 -5.706646 -1.9633588 9.18507 -5.01465 -2.7581766 5.2553716 6.4095182 0.3244486 0.4504831 -2.0157917 1.032888 -8.383899 0.74144036 1.3816416 -3.5913749 -3.6893282 7.8383474 7.5475307 9.702881 -2.9313235 -5.5238204 -1.3301538 7.560381 2.1444478 -5.0259495 0.8623862 -2.7388575 10.302076 -3.4152162 2.5979621 -1.111796 -2.1656635 2.3463507 -0.4941877 5.4047995 3.0821495 0.5853999 -9.153483 -3.2736742 0.7126266 -8.717904 -9.627635 -2.695784 7.9284515 3.7245204 -2.7420073 -9.207454 -2.1232307 5.9922285 -8.134276 1.0358208 -0.7167622 -0.34214047 9.181613 -3.8596847 1.6065546 -1.4166454 4.139694 10.410938 4.128097 -0.7000255 -6.328983 -2.622271 11.4852 -11.214432 10.153023 5.6076407 -4.4766645 8.551627 4.7345324 1.8261805 -10.686421 5.102012 12.914053 3.437007 0.9502904 -0.08652252 10.241766 10.132942 -2.1397061 -3.5612917 -1.06301 5.1820164 7.552793 -9.313488 -7.7706537 5.3722134 -7.6364083 -0.85744876 3.0434964 -2.8790946 -12.554062 2.1963756 -0.3504008 -0.5601808 8.631799 5.1220694 5.389874 -7.243567 -7.8123655 -0.355842 -5.2761 -4.3035173 0.5274138 -3.7094269 14.945 6.4843554 -11.831463 -5.668864 1.0616939 5.0889635 4.8372636 -1.7664467 -0.44041836 -2.7669842 5.0452824 6.1439967 -5.1391187 2.0538573 2.6935184 -0.0023120344 -10.383592 0.1051265 5.7818804 0.8230361 -9.993307 5.046583 1.0739118 3.1991045 9.443464 3.1086688 0.9117669 -3.2752607 -1.1747786 0.05250047 8.76294 1.06814 1.9756656 0.2050935 -1.4689124 -5.4158454 3.1600187 8.928702 -0.64848876 0.27554756 6.316325 -2.5952098 5.6983895 5.385637 -1.1238458 5.4572926 -2.310502 -7.02712 6.3538604 -0.47717914 -4.3634143 -0.66337764 1.8805859 -1.0748361 4.3486023 -5.370182 -7.4684258 1.9016271 -7.631731 -3.2351124 2.1703556 1.5727708 2.0693705 1.0652056 3.2952886 6.911989 0.4392478 -4.484759 -1.498846 2.535997 3.9377556 0.16016594 -2.9372249 -9.200717 0.29514298 -1.2643065 -7.837844 1.8117188 -1.9327177 -5.775708 1.7837286 1.6815119 -5.100434 -2.2135868 5.84602 4.678729 -1.4178749 0.44515753 -2.214088 3.461126 7.4829 -5.0407224 1.995574 -4.979861 -4.985625 -5.053702 -4.8641176 3.6311243 -5.2178216 -4.1540613 2.2654886 -0.60942173 4.348996 -1.6288476 3.3418715 0.17702281 -0.24095482 11.738487 10.168754 -1.0972495 1.0926569 5.832995 -1.7768614 -2.2638123 -10.90707 -4.2953396 -2.1508098 5.280644 4.9650855 -6.163049 -6.0393686 1.1367171 9.735704 1.5781991 6.795527 -3.797853 14.89028 1.4367046 -2.4388616 -12.348619 7.425756 -2.8369107 3.9645712 7.619148

N-octyl sulfate is an organosulfate oxoanion that is the conjugate base of octyl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite, a kairomone and a marine metabolite. It is a conjugate base of an octyl hydrogen sulfate.

0.7593887 0.95933497 0.23303393 -2.2767901 1.5744445 -3.6992795 -1.7294128 2.9114537 -1.5224429 2.2966366 4.5223684 -4.5356245 -0.7892926 0.21117109 1.1021612 -3.651991 -1.7821059 1.2316933 -6.1390767 0.96916676 -4.535501 -2.307521 -0.009743959 -5.555345 -1.0070167 1.3097985 -0.36731112 4.0578957 -4.6691403 -1.8723918 -0.80652916 -2.6167104 -1.2442075 3.7634091 2.7905853 2.8294861 -3.0726008 6.992922 -1.768633 0.9153539 -1.028122 -3.1669652 0.7641144 0.5145108 -4.51343 -0.082871296 1.2387549 -0.24084982 -1.0610036 4.438001 3.3613842 1.5508018 3.922313 3.4511719 0.44741923 -1.6393833 -1.1292287 -0.5264044 -0.8384806 -2.2783837 0.081918165 -3.9446926 -0.18080705 3.8646035 0.809624 0.63763535 0.34871387 -1.1913457 1.774418 -0.30687645 0.77755296 -2.5278518 -1.4003949 1.7612107 -1.8437233 -1.0457816 -2.6383793 4.6040144 2.0111635 2.182632 -1.6183302 -1.7115811 -0.7566959 2.8453202 0.19878301 -0.5522182 -0.55078554 2.2155056 6.182637 -1.610477 1.1261525 2.8250384 -0.02672454 -0.059554037 -0.24238317 -0.0054754317 3.8838174 -1.7952697 2.0759966 4.002075 0.11245938 2.601981 -3.325983 1.0855464 -3.269694 2.3455992 0.4515745 -1.5557104 1.6066309 3.9084446 -5.964003 2.2943995 -2.1017416 -1.3631413 1.9905689 0.95723206 0.11430783 1.8955256 1.5786067 6.0402946 6.5231824 1.1624105 -4.50181 -2.6951227 2.5987272 -6.3137355 4.924653 2.694211 0.9342278 3.1477776 4.993264 -3.981531 -1.627953 3.3538616 2.2985146 -0.17884065 4.846645 0.17894922 5.2391944 1.1128697 -4.278908 0.812822 -0.8633901 0.6904551 6.8872933 -4.6564593 -2.9427528 5.8790584 -2.406053 0.2740556 2.5576274 -1.0357996 -0.48587564 -0.8398757 -1.6820647 2.1793556 2.6251428 3.179095 5.772729 0.5436386 -4.0428963 0.55975515 -4.3017144 -0.8848614 3.8184133 -0.7936279 3.1076221 3.3449156 -3.7905073 2.4950693 4.5984674 5.1385093 0.6477456 -0.1421092 -1.4635394 0.17773855 7.46629 4.398269 -3.9453063 -5.698496 -0.30093098 4.0270605 -2.6708198 0.418492 2.9154925 2.9187396 -0.3783715 0.8703239 2.493683 3.6296067 1.9516231 6.7286844 0.056719065 1.7428946 -1.2018863 -1.3331022 1.8041282 2.9464624 1.2996145 0.38388103 -4.240349 -3.3763113 3.4792705 3.8479853 1.5799687 -1.4272754 -0.53721917 0.25576496 0.04548855 2.658823 -4.1432695 -1.3580463 0.67932725 -3.3811665 0.49690625 0.017098427 -2.0768242 -1.8427714 1.380675 -1.4433458 -2.7903214 1.8817832 -3.794959 2.2356348 -6.3880405 -1.1074644 -1.6584282 0.82397956 -1.294396 2.8048627 -0.16781299 3.1592667 -1.4025556 -0.922955 0.28037614 0.24935773 5.536149 0.14682777 -3.670515 -0.2382201 0.63306427 -1.9379513 1.7059057 -1.2625368 0.92773056 2.0391183 3.9372563 -2.1127093 -2.0837293 2.0507941 1.3198051 0.6821169 0.9860353 0.6690596 -1.0346751 -1.2548431 1.7893231 -3.8527603 -2.2606788 -2.434135 1.7053006 -2.5847256 0.5316858 -1.7407637 2.993911 -1.6845427 -0.2705289 -0.9693028 2.4892313 0.78279626 -1.3472972 -2.9749155 1.1224768 3.519289 3.0510395 3.6505291 -0.5993732 -2.6491802 4.714228 -2.2343345 -3.2273688 -1.7716992 -2.795749 0.7827293 6.5917015 -0.75945973 2.837843 -1.1115425 4.602949 2.9053273 5.8321586 -0.044317752 4.239244 -1.1041996 1.9416726 -3.7737951 0.5966826 0.046240345 3.377872 2.8606954

Glucocochlearin is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 2-methyl-N-(sulfooxy)butanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucocochlearin(1-).

-2.7412245 2.837717 0.7758725 0.09694361 -0.6132647 -13.090467 -0.35175055 -1.0450118 3.8667088 4.4369836 2.0551372 -7.586181 -3.756786 5.2215424 4.897746 -3.062707 1.3440537 -5.88816 -16.48027 8.20122 -6.4430594 -7.6035295 -5.418816 -5.4926515 -5.000575 0.5585551 0.34253567 5.85055 -3.8966115 -5.3147984 -1.4216454 -1.8532784 -0.13729438 8.329349 9.740628 2.145266 -5.512548 6.814306 1.0466064 0.35169816 -5.50908 0.8700489 0.10802832 4.159253 -5.0449 -1.3110037 2.7405446 1.4643656 -1.5700297 13.389177 5.1515584 0.20831853 7.2100224 2.782987 7.1920757 1.6908005 -4.751191 4.7518096 -1.9695239 -2.889989 2.288921 -7.551523 1.0622828 6.1364274 -5.437179 1.1165605 2.2634902 2.5429072 -1.3827572 -1.9696782 1.4377654 2.457731 -5.272297 0.5414591 -1.414489 -4.8072357 -10.870621 8.052633 0.47425067 4.305363 -2.8599937 -3.2525656 -2.865056 5.1001787 1.7370892 -2.157485 2.3656988 1.5247488 6.6536293 -1.6303399 -0.21472685 -0.6018131 -2.0882554 2.941518 0.9615396 -1.2070044 6.552115 0.49430597 -0.66523063 -0.1864649 1.314801 1.511697 -8.362062 1.3494792 4.996395 1.395597 -1.3031515 1.4115832 0.45144364 3.588577 -7.7726226 2.103428 0.28361422 -2.9850073 5.2119136 -3.635635 -0.62780684 4.401814 4.5396976 8.085413 6.209554 1.6591566 -6.844692 -4.2270617 4.8409424 -9.420463 11.099074 4.212754 -5.1794252 5.1868997 3.6732044 0.53450894 -5.70352 10.024104 9.056119 0.001915969 3.8922417 -2.183292 8.699422 6.1425743 -7.2719483 0.8808507 1.093979 1.7175312 15.522089 -3.7201724 -6.2680387 8.153172 -6.501751 1.3675631 4.9562483 -1.6601709 -4.3120832 1.6025827 0.6442358 2.7646513 8.137314 4.7005982 10.590663 -2.7842038 -9.996013 0.95717454 -5.9567657 0.15275727 2.7627048 -2.3929281 16.288965 5.0470276 -6.2921076 -0.9034844 4.6632957 8.164303 4.4238567 0.35145152 -3.1393476 1.7743099 10.178652 9.965948 -2.9792602 -4.3752317 -4.14446 4.2492886 -4.917688 0.26876152 2.3105414 0.4337024 0.19540337 -3.6665742 3.4002976 1.4116938 5.5920806 6.1558433 2.3461547 3.3826218 -0.12015781 2.1628985 3.450319 1.9460013 1.6690112 -0.18469916 -0.9213332 -4.7062206 6.062928 8.638412 2.5269108 0.06955747 -0.7617843 -0.60990024 2.1405852 5.556979 -0.89071405 -0.94521534 -3.3754246 -1.2614896 -0.76435393 6.580246 -2.0630174 0.27577317 1.7431604 -4.1445327 -3.5267043 -1.8962597 -1.6323792 5.4683137 -6.176644 -5.0767894 -4.721105 2.9234512 2.074029 3.6497114 2.7298565 4.300373 1.308182 1.480074 -0.7391381 0.19414389 6.8532047 -0.17969577 -9.022144 -3.680531 -1.5818288 -3.0791628 1.0723286 -0.8202678 2.4356427 1.7570642 3.834563 -6.9970183 -3.7807696 -1.3059537 1.9344206 3.838955 -1.6568693 2.6233828 2.1517622 3.6934462 1.0882025 -8.128692 -3.9549215 1.4624462 -1.6789529 -3.8059309 -0.48605648 -1.1577475 0.30769673 -3.1786072 4.524579 4.101042 6.0541 2.1365771 -0.14528002 -3.77999 0.25533783 5.8336544 10.120452 4.3922553 1.2423054 -2.7333207 5.422177 -1.1870623 -3.7062345 -2.0208669 -1.0862864 3.1575375 10.202647 -5.6406355 -0.17622043 -1.8812654 9.227492 4.4672403 7.359829 -3.6211104 10.614463 -3.1968257 1.101297 -8.346536 -1.1576477 -0.75181544 6.562761 2.5707252

(9S,10R)-9,10-epoxy-18-hydroxyoctadecanoate is a 9,10-epoxy-18-hydroxyoctadecanoate that is the conjugate base of (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a conjugate base of a (9S,10R)-9,10-epoxy-18-hydroxyoctadecanoic acid. It is an enantiomer of a (9R,10S)-9,10-epoxy-18-hydroxyoctadecanoate.

2.5421104 3.4781737 2.5946848 -4.746495 1.4078606 -5.107197 -1.3069514 5.420814 -1.8903474 3.4661283 2.5261996 -7.7149343 -1.745881 -2.1024547 -1.7811528 -5.4090276 -1.3785195 3.0502722 -8.786559 0.28597426 -5.226485 -5.407414 -3.7684662 -10.757208 -2.9716854 8.291879 1.2606326 7.6847363 -3.8348143 -5.9569216 0.10821077 -4.6957316 0.16771005 5.473003 6.940963 2.7150688 -5.503424 12.345121 -1.8887966 5.8045692 -4.0395517 -5.5840936 1.3709419 -0.42441988 -8.346985 0.87944794 -2.1801453 3.1915545 -0.57278347 6.8868647 5.226352 2.004317 5.630161 5.007 4.978949 -4.6395984 1.4687634 -1.088338 -0.17435408 -2.0949748 0.017648757 -8.1089525 0.45657232 8.435761 3.9942312 -1.3919756 0.39094037 0.080742605 3.0691986 -3.811399 0.37630403 0.0042740554 -4.348848 3.9505258 -1.6283597 -1.5896043 -2.1903493 5.5760326 -0.20452994 0.71339977 -5.290621 -4.0036817 -0.963841 4.1370354 2.3583012 0.27346572 3.7057714 3.5027382 8.014197 -4.930475 1.1072394 6.2599654 4.3230486 -1.2265806 -0.37213266 -1.6355584 2.1623917 0.05148358 2.9700742 4.8381524 4.538601 2.7000992 -6.3881183 -0.70018953 -6.033923 4.6482205 1.9244533 0.7582818 4.1266503 7.5196166 -3.881533 5.4646125 -5.6746287 -1.8580327 3.6532245 -2.1846051 0.019692719 1.5632472 5.031679 9.091453 10.11277 3.0781069 -7.8154144 -1.057533 2.662415 -12.855911 7.4094777 8.308027 -0.2143179 5.1715856 8.931259 -5.946252 -4.5976796 4.869578 7.99397 -0.59218115 5.2909937 2.4962227 12.562435 1.2776072 -6.228649 0.824258 0.8806406 6.0510645 10.701311 -11.120991 -4.9899955 10.528819 -6.8796153 2.239174 3.8471792 0.49883988 -6.558127 1.1184222 -4.39459 4.2856097 7.5285745 9.17069 13.206908 -0.91900504 -11.012169 1.4653411 -5.563917 -6.698879 6.266095 -0.69954836 7.711308 7.932059 -4.4814563 6.216572 3.1740904 6.3086457 0.58241403 -0.09540588 -2.8731966 -0.8332727 10.558309 5.959448 -7.7552857 -10.081869 0.5673405 1.4382721 -4.9588284 0.88024235 5.2554345 2.7010775 -0.86982745 -0.24403796 4.522376 6.887925 3.3660765 10.535404 -2.944241 1.7618151 -2.2315612 3.2604718 0.08298105 5.71169 4.2069864 1.1346709 -6.96255 -1.6829119 3.646707 6.1387568 1.7731091 -7.135102 0.09518076 0.3549788 -0.47744033 1.5163325 -2.621625 -1.261549 2.3991227 -8.529574 0.3063238 -1.0320314 -6.6045504 -2.299964 6.609985 -3.6063964 -2.0932934 3.1797144 -4.5231 5.669423 -14.144985 -0.55669594 -4.7658854 0.50817823 -4.355832 5.6619678 -0.7917042 1.1618043 -4.1315417 -3.0901191 -0.08138615 0.55878425 11.173302 0.042639256 -4.0659566 -0.11072299 -0.1217902 -3.5267425 0.52785915 -1.9559261 4.1643076 2.4931004 2.9985936 -1.930061 -3.0638494 4.745597 6.3892703 0.29814053 -2.4772484 2.9662807 1.8450091 -0.1657457 5.5696354 -8.68821 -7.38223 -5.1798387 0.26826975 -6.655985 0.6707872 -2.2175603 3.79807 -0.40523463 1.4780154 -5.01593 7.272946 -2.827944 -5.263996 -1.0928905 3.6062977 2.2960439 3.5779498 9.863905 -1.528948 -5.2077384 4.1450133 -3.003469 -3.9648268 -1.9357706 -2.0208216 -3.7231085 7.888373 -0.15218061 -0.21572778 -1.358057 7.8814507 4.353044 7.804314 1.6895247 6.826145 0.4136601 3.4366858 -7.4566383 4.3709536 -0.6276016 4.960913 6.0594025

(3R)-3-hydroxy-12'-apo-beta-carotenal is an apo carotenoid C25 terpenoid compound consisting of 12'-apo-beta-carotene having an aldehyde group in the 12'-position and an (R)-hydroxy substituent at the 3-position. It has a role as a plant metabolite. It is an enal and an apo carotenoid C25 terpenoid.

9.242724 8.320714 0.9792415 -7.8421383 -7.7603445 -7.8402953 -9.779476 0.9565655 -7.28442 11.109932 18.346916 -7.0396333 8.437667 10.342596 6.725023 -7.447593 12.659008 -0.7957766 -14.698906 4.4878535 -0.07397245 -9.923353 -5.33645 -7.2663198 -10.485605 0.70187575 10.105221 19.567513 -3.3683305 -11.197363 -1.945408 1.5406818 -3.0798135 5.3470955 17.276045 6.2966647 4.2786174 0.13918869 1.7808447 1.6063588 2.4645262 0.44332772 5.5256424 -4.360096 -0.14362103 6.0503087 0.18917958 -3.0279114 -0.91283005 -2.4622407 10.147906 -0.30630735 1.3468635 3.200187 0.38840237 2.8169653 -4.74042 3.8765204 1.5968846 -3.4902513 7.25781 -0.7707017 -4.091751 9.461478 -4.299822 2.690452 3.3548439 3.7112257 4.854752 -10.498922 8.601467 0.40293637 -14.106615 -2.182358 -3.0968897 -2.8958194 -10.892238 9.477115 7.2947803 7.267507 -4.6853385 -0.645206 -0.8291506 12.298847 0.666667 -2.635118 -6.9639235 -7.7705555 8.82267 -4.019383 1.5331692 0.21657123 5.681581 3.5495403 -2.4116359 2.672362 1.3384339 -0.077851154 -5.5601425 -0.7881384 6.4678473 -8.940603 -6.9696965 -1.1658976 -0.04984411 6.413335 -4.3317523 -3.0926409 3.135364 3.6189466 -4.7369456 4.0917993 -10.154977 -9.548525 2.2566223 -6.8269453 -5.124542 7.634415 6.032051 12.518621 8.410047 -1.6936061 10.739407 0.54870254 8.148608 -15.301491 10.084129 5.532116 -4.228308 7.6493425 1.9894147 -1.1263477 -12.319706 4.6171956 8.630009 -2.2011936 -0.15746062 -2.2002654 15.328892 12.586002 -1.8694487 0.47913185 1.0058941 5.710269 6.7457266 -19.104567 -9.273642 6.962909 -5.062812 -5.2530894 -6.8039722 -1.2052324 -11.259627 5.7065873 8.408102 -7.1854615 -2.307289 7.615402 11.527515 -6.761853 -8.974865 9.138987 0.98334056 -5.024408 2.2939882 2.5963404 3.948464 12.056929 -7.2043138 -2.0523252 -0.26189658 13.835687 -1.4564568 6.055493 -5.774051 0.8917365 7.3094506 7.110539 -1.1515366 -0.016493097 1.8092515 -0.62636536 -11.405602 -2.3235915 -0.2840855 -0.510751 -11.877719 1.6628188 -2.6419559 -0.33253884 6.443309 9.183246 6.9794183 -5.2240744 8.56433 7.2543397 12.154191 -5.7915993 7.2224817 5.549807 6.606544 3.0813906 1.2360297 4.098368 -2.3468966 -1.2332671 4.906088 -6.828372 8.20974 -2.409161 -0.58860457 5.5305243 5.2583013 -3.694381 6.459551 -3.3552127 3.8859406 -5.744579 1.8150992 1.0384076 2.9028974 5.7381787 -7.3595867 1.5490402 -5.842581 3.9219086 -1.7201842 1.3333758 1.5302826 6.3496566 1.0497571 5.663589 2.6791813 -5.580128 1.5638523 -4.61652 -2.8336768 -7.408803 -6.0236435 -12.815287 -5.1386023 1.325351 -1.8755062 -3.947288 -3.2445574 6.6718497 -4.1025205 3.720096 -4.8014174 4.2836676 2.201253 3.3501651 0.30209965 1.4136784 1.1367236 -2.51819 6.8524942 0.3545199 -2.4856093 -4.2396097 -1.8125489 -5.3765273 -8.25419 -2.0610764 -6.38075 6.2863293 10.047045 3.040819 6.094399 -2.0585806 -3.4374146 -4.424189 0.77610415 6.6008472 -5.050298 3.81936 0.19938688 8.645519 3.048171 -2.4374998 -13.766539 10.893989 -3.8010976 0.7620762 2.0481024 0.8967944 -3.312704 1.8469943 7.584536 9.141464 4.861133 2.4899893 3.8700414 2.743016 -4.856837 -5.4144483 -0.41844404 3.3656006 4.0569363 3.3839931

5-aminopentanoate is an amino fatty acid anion that is the conjugate base of 5-aminopentanoic acid. It is a conjugate base of a 5-aminopentanoic acid.

0.72639215 1.294788 0.20444164 -1.7074713 0.59153306 -2.5944622 -1.2405542 2.3879337 -1.1590503 1.341252 0.7477687 -1.9654534 -0.6399632 -1.4614711 -2.0791237 -1.5892704 -0.25407574 0.3352606 -2.751448 0.26538745 -2.4110029 -2.071308 -1.8740833 -3.415861 -0.1308836 2.2133124 0.35968295 1.8803413 -1.0586746 -2.4889095 -0.85371995 -2.4218185 0.61298597 2.2862284 1.3846139 0.9152397 -1.3800784 3.5525706 -0.14247 3.3889465 -1.2034509 -1.9157898 0.111745775 0.013101172 -3.3635201 0.71509314 -0.93660414 1.1914495 -0.82260007 1.4689726 1.3793705 0.47702572 1.7763755 2.3353262 1.0265187 -0.9597539 1.8854783 -1.2777792 -0.3948026 -1.5537736 -0.39765567 -1.379084 1.5427337 2.0160444 0.11718835 0.3280057 0.82909817 0.13777483 0.8979414 -0.1450025 0.9314666 1.3848827 -2.4189942 0.04214026 -1.9361737 -0.787137 -0.9633068 0.780939 0.48496744 1.3383511 -1.9636972 -2.1484287 -0.88891083 1.7891626 0.9416818 -0.37639448 0.13439448 2.3644228 2.062715 -0.5577266 -0.6611692 2.3050692 -0.3540846 0.65241975 -1.4150963 -0.027919248 0.42558149 -0.4819946 0.7203778 1.5294638 1.4257337 0.81532466 -1.2635552 -0.9171268 -2.1345372 0.3267219 0.6351464 -0.776737 1.1507933 2.0564747 -1.6360414 0.56224316 -2.5444407 -0.12830473 1.048081 -0.78721255 1.0987312 0.027220115 1.1659627 2.1131787 2.9921763 0.085806005 -2.6621976 -0.41442502 -0.22349983 -2.9033253 2.170266 2.7156653 0.53496236 1.4135376 3.2806542 -1.7968574 -0.9571649 1.5591383 1.8942589 0.036188208 0.75865453 0.2806936 5.164216 0.4530108 -1.0448697 0.17398672 0.37773648 2.6692457 3.2038293 -3.9100971 -1.7269841 3.8062892 -2.6067715 1.0152836 1.3068243 0.73446274 -2.0019503 -0.09484969 -1.292689 1.1654031 3.6385434 2.4185517 3.4930484 -0.324264 -3.87326 0.68780684 -1.7929791 -2.4751084 1.5566978 -2.0136063 2.3675478 2.046942 -1.6027194 1.7558575 0.81561667 1.4520924 0.4924224 -0.030918181 0.15586862 -1.007509 3.5994613 1.8430941 -2.5019655 -4.0050335 1.9130183 -0.09069114 -1.5407692 0.029515773 2.5806851 1.0519162 -0.81735545 0.40970594 1.0604146 2.4663246 3.017525 3.6884303 -0.5606794 -0.31936467 -2.4816031 1.0024036 0.35031813 2.441306 1.0415188 -0.80828696 -3.1159816 -1.1024415 1.5953554 2.2881973 -0.030462958 -1.5390391 0.38598204 1.0368496 0.3905281 0.97862756 -1.1966484 0.11211148 0.556431 -2.0532954 1.191846 -0.5754181 -2.7420082 -1.9395102 1.3742244 0.14388473 -0.17271456 1.0530895 -1.5440569 2.2298021 -4.8572493 -0.71940386 -0.8578671 0.33119062 -2.2924194 0.8098503 -0.5246862 0.7663325 -2.5254982 -0.9882598 0.76661694 1.2022008 3.745997 -0.452613 -0.106502205 0.5430217 0.67390966 -0.0523293 0.074957296 0.060744792 1.8265996 -0.95597976 0.76971483 0.6320343 -0.80762845 1.0778443 2.9050684 0.09913778 -1.0386814 0.8978014 0.047636107 -0.48191264 2.2380705 -3.0918298 -0.72952694 -1.6873567 1.4761826 -2.2687337 0.36488056 -0.92159736 1.5848058 0.29366863 0.722757 -1.0048168 2.3136606 -1.0881423 -2.134615 0.96077275 2.96258 1.6142188 1.2437452 2.0412445 0.123586565 -1.4881575 -0.6110771 -0.63759995 -1.4360498 -1.2493328 -0.6613838 -1.9928377 2.9791024 -0.65490687 0.84024554 -0.05728248 1.3788437 0.11901045 4.410384 0.50980234 2.1476681 -0.54764163 0.41273603 -2.996011 0.7196686 0.38008422 1.8704658 1.9462862

Tetramethylrosamine is an iminium ion that is the 6-dimethylamino derivative of N,N-dimethyl-9-phenyl-3H-xanthen-3-iminium. Used in the form of its chloride salt as a red-orange fluorescent dye.

-1.9108361 7.044514 -4.195435 -2.8072784 2.2386048 -7.370985 -9.930007 4.2564297 -7.4967403 5.160311 9.23163 -8.955714 -0.8579721 12.125075 9.564892 -4.689328 3.7015917 -0.4467697 -12.371014 5.1369567 -6.1331186 -3.8168678 1.0134195 -5.2265253 1.690089 -0.33878052 -4.5148354 6.162017 -0.6279028 -9.403567 -0.6230247 0.6182336 1.2642137 4.52403 1.8551085 5.37616 -0.34566128 5.845587 1.7909892 -2.383513 -2.2911382 1.9935998 1.1371523 -7.786835 1.087391 -0.50266653 11.648317 -6.9252825 0.33403984 4.479642 9.593077 -2.7124217 6.376443 4.114416 -1.6655059 0.5231478 -3.9139402 -7.179795 -7.208567 0.114109546 -1.0752038 -1.5030148 -1.5119692 2.2332332 -2.9094706 4.1253686 0.35871875 0.33775854 -4.240157 3.7305937 0.9336817 -1.6042135 -2.8792386 1.7944386 -2.5459452 -2.950044 -4.5657234 9.088356 10.873725 7.2880573 3.0547528 -3.3211727 0.62912107 1.0761647 1.4357305 -0.7468445 3.0775743 -3.2034566 8.215332 -2.2022038 -0.8864048 -8.67997 -1.966304 -1.9418128 1.9158708 1.1765854 -0.66024876 0.02008202 -4.3394485 0.5596643 -5.177379 -8.459778 -4.0895495 -1.3392113 4.0374646 3.3757935 0.7163413 -5.8959136 2.9068007 -0.21091413 -8.022642 -2.5835392 -6.866651 -3.957354 7.729485 -2.9133644 1.465369 2.1300373 0.13218209 8.671357 5.368875 -1.3724653 -3.6313994 -1.4380655 11.423658 -9.787726 6.0205154 8.236763 -1.9896713 2.3503764 6.3019304 -0.4633642 -10.440953 2.4960194 7.611243 6.410015 -3.1015818 -8.892122 0.3230586 6.037967 -4.61212 -1.124907 -1.1342819 4.158886 12.058863 -5.0001955 0.78444695 0.3756347 -8.678924 0.5933798 12.061844 -10.030177 -16.288984 4.550594 -4.3090653 -3.2480674 1.81325 -1.2523551 0.80008876 -10.292486 0.7827891 -0.18407057 -6.070473 -1.7088099 10.672635 -2.21106 11.681491 8.059843 -2.5999854 -2.855327 2.2651772 1.0899594 7.354898 0.44766593 5.846948 -4.57572 7.5940676 -0.015254125 -8.806248 2.311678 8.395329 -0.28583992 -8.593803 -3.9281244 3.4614663 0.278358 -12.426153 7.717574 -2.7169182 -0.6003296 8.713918 -2.8171468 -1.1679747 -0.6768526 -6.5858955 -6.2659364 4.424142 -0.16226685 -2.0795944 1.2798245 4.13163 -12.302251 0.7602234 1.4652858 0.56767726 1.1178684 0.6948682 -3.358693 6.519233 2.939788 -3.9517412 12.476205 4.077644 2.9913783 7.7342887 2.582992 -0.5644404 7.2690144 -3.4198594 -4.824328 1.7900679 -13.012269 -7.866548 -6.965612 -6.186873 0.3061275 11.908541 -5.61869 4.723165 -6.318941 4.839391 12.983221 4.4518614 -3.2605057 -2.9018075 1.0057133 -6.196847 0.6262896 1.9708865 -2.6563745 0.72113585 -7.569119 -5.9100237 0.7362671 -3.840502 -3.6525397 7.32619 0.07693123 -8.169689 3.0048642 1.189701 7.261111 8.9691725 0.14213605 -3.958216 -0.43212843 5.8053675 -3.071823 0.68318444 -12.453633 1.3844924 -2.725947 -7.76619 6.3612127 -8.291344 0.46520644 -2.7994304 0.61660147 2.051772 9.897137 3.1302023 -3.1579204 2.078461 12.266316 14.1661005 -7.118767 4.097635 8.988435 2.9025683 -3.0505962 -11.517994 -9.068264 -3.7644546 11.817142 3.931128 -2.3704686 7.12824 -2.5603535 6.7806954 2.1507185 1.4490011 3.0240498 7.6459656 -4.317595 4.8769116 -5.813007 2.5104022 2.6018803 1.3411112 3.8456454

Quercetin 3-O-rhamnoside-7-O-glucoside is a quercetin O-glucoside that is quercetin 7-O-beta-D-glucoside carrying an additional alpha-L-rhamnosyl residue at position 3. It has a role as a plant metabolite. It is an alpha-L-rhamnoside, a monosaccharide derivative, a polyphenol, a beta-D-glucoside, a quercetin O-glucoside and a trihydroxyflavone.

-4.7127895 8.0083 1.9154935 -3.067476 0.78126997 -23.954437 -3.27856 2.152607 11.257681 2.7541811 6.646097 -12.98342 -9.387412 19.694878 11.975298 -0.63375133 10.814163 -7.3552427 -32.217064 14.025886 -8.97162 -18.65387 -7.8779664 -9.572661 -5.2396007 1.369858 -0.20252246 11.804026 -0.8825898 -6.144465 1.5633819 -0.4361818 7.5201206 9.981079 15.465573 3.6656635 -3.704922 9.678842 3.308638 -2.817137 -10.151714 3.8037353 -3.7608202 -7.1071215 1.9687147 -1.6789947 7.5205517 0.6286653 3.209732 24.267494 10.848397 -2.2103262 9.78422 3.6896245 10.253118 3.5430872 -9.933478 3.080189 -5.3621464 -2.1877692 -0.53208566 -8.03065 -2.2259576 4.6323442 -5.0983186 -1.2509423 3.652251 5.9673243 -3.202372 -1.5706134 4.378215 1.18951 -8.099395 4.990502 -2.242058 -10.382523 -19.3941 20.603678 7.4388056 9.376722 -5.488353 -10.590403 -3.3297117 1.693009 5.233747 -2.1634192 5.905833 -1.0832151 15.272055 -8.197351 -2.781874 -8.434112 -1.4392467 1.179768 2.0816278 -3.0531862 8.266877 3.3825207 -4.039231 -1.9227456 7.0221276 -9.33691 -17.446754 -1.4443971 14.085597 5.8132405 -0.67710567 -2.7113173 3.8931875 0.7288963 -10.736819 3.8334434 1.3681747 -2.0918176 19.32385 -12.602111 -2.8661118 1.5650647 11.719267 13.344541 12.57959 3.094487 -14.787529 -6.20249 11.984125 -21.745968 16.907358 10.7721615 -17.259304 7.585861 1.3950244 4.3889832 -16.769928 11.484431 28.34707 10.686895 2.4176812 -7.8284044 14.539673 19.09664 -10.292639 -2.5365024 0.7986211 8.413775 27.388506 -10.828434 -7.765452 11.947737 -15.550024 2.0296671 16.749527 -0.68034786 -21.958752 5.4950833 -6.0322795 7.916662 20.171303 7.757435 13.868698 -12.719787 -15.530521 2.6306617 -7.308863 -4.6905565 14.9158535 -4.432732 32.95095 10.330208 -8.584569 -4.4136252 6.6575155 11.500957 12.373883 -4.996234 -0.71714586 0.5800799 12.471256 8.796629 -5.918764 3.7240455 -5.439353 -1.1192883 -17.823387 -4.0759606 4.1902766 -6.3661966 -3.1229234 -2.3045468 0.8483825 -0.11528142 11.05361 2.9848142 2.9543455 6.597078 -6.8609567 4.350258 4.796897 -1.1860372 -1.2501745 -1.6429895 2.7754738 -9.271522 6.820767 12.750145 2.1370416 -1.0443692 -5.3891025 -1.497254 3.981832 7.415233 -1.2659867 4.20788 -6.6444454 -2.7982826 0.1295218 7.476857 -2.1495903 5.876324 1.6235503 -9.820611 -0.020885259 -10.448459 -5.371839 4.4525094 -8.2896185 -10.126282 1.4863975 -1.5346692 7.4426346 -3.7999163 4.6350064 10.790945 5.73183 -0.72374326 -8.190021 -1.3973328 6.7414236 0.68164027 -10.91001 -7.335867 -2.51294 -9.221089 -7.1806197 -0.8579537 9.721337 0.6305935 5.1322546 -6.0106087 -4.217032 -0.6696329 3.5354676 9.048512 -1.4599907 5.575904 1.8633538 6.761158 3.0759006 -18.236738 -2.7547283 -3.181514 -7.328848 -9.02126 -3.2801738 5.1130276 -7.247199 -2.5581665 5.0937743 2.9409416 7.643718 4.8517203 5.932423 -3.2639196 -0.6212813 12.587963 21.440714 10.219843 4.219504 -0.2350663 7.697533 2.7954924 -8.740085 -10.702766 -4.0489497 6.3866982 12.779086 -12.223365 -1.8221797 -4.1922874 17.830423 5.966756 2.0983377 -3.4617605 21.186188 -3.2349432 5.6218295 -15.069805 1.4998349 -5.816256 8.0633745 6.6140237

Glucoalyssin is a thia-glucosinolic acid that is glucoberteroin in which the sulfur atom of the methyl thioether group has been oxidised to the corresponding sulfoxide. It derives from a pentylglucosinolic acid and a glucoberteroin.

-4.1010933 2.6563396 0.74660325 0.988075 2.5203636 -13.181393 0.027341366 0.4041574 3.2818494 6.189569 1.8017668 -8.996856 -3.600151 6.10435 5.2577047 -4.0836763 1.8770094 -4.3315344 -19.219181 7.897073 -7.455035 -6.8498697 -6.0769124 -8.461425 -4.497033 4.08762 -0.54182786 6.1234846 -6.411084 -5.959007 -3.2955647 -1.3439524 1.4057229 10.06792 9.576204 2.3309138 -8.176937 11.1623335 1.5120883 2.1215267 -5.0123086 -2.0156405 -1.4286649 5.8844852 -8.273751 -1.6437 1.9578227 2.3249543 -2.8989496 13.787155 5.185231 1.4980376 9.861454 4.4585953 9.658257 0.54318154 -4.9375153 4.8563557 -1.6788403 -4.067555 2.5417142 -8.675569 1.2849884 6.392585 -4.6722994 0.65402347 0.47417536 1.8965598 -0.6507354 -2.2397017 3.28732 1.5718513 -6.3569574 2.576506 -1.9975513 -5.9211326 -11.288221 7.1807575 1.8949088 4.3086762 -3.305577 -4.8024135 -2.8549833 6.72978 1.4525514 -0.60058427 3.1969078 4.377079 6.9242516 -1.7548652 -0.7950913 1.5675671 -0.8114799 3.3631272 -0.18700975 -3.8902285 8.43316 -1.3357066 1.4187567 2.346562 2.4300838 3.8472946 -9.207884 2.1945245 3.104968 2.9665456 0.8628448 1.3916535 3.9796715 5.943008 -10.098107 6.0114465 -1.3172934 -3.47928 3.6497755 -3.1900249 -0.7737625 2.3056362 5.6764355 9.685821 9.821845 2.0011098 -8.863326 -6.367935 6.1010833 -12.290054 12.878121 4.6201878 -4.8538985 8.312586 4.7219443 -2.383878 -3.4866705 10.110064 9.408398 -1.1946877 4.883357 -2.335087 10.364577 5.900741 -9.564747 1.1563147 4.7223387 4.374256 19.404728 -4.09289 -7.1154795 10.779486 -10.292926 1.3649678 6.253977 -2.4811618 -4.5687613 1.5350684 -1.3281624 4.6266117 8.706636 6.7872443 14.8698 -1.5290381 -11.717182 2.5301435 -7.763543 -0.38907176 6.232614 -1.3702894 15.669006 6.8355813 -5.426281 0.29978955 6.203215 8.922983 4.5651155 -0.9455098 -1.1374135 1.4259881 14.172863 9.348272 -4.631859 -6.051355 -3.8065646 5.56277 -4.500149 -1.9149615 4.6681495 1.8614616 -1.2893656 -4.905295 6.646484 2.3440561 8.788216 8.574972 2.145221 2.9278126 -2.5914547 3.7246706 1.0694131 3.9913874 3.5618103 -1.2520353 -4.7097816 -5.9589276 7.235774 8.505855 2.7084794 -2.4501877 -2.6514711 -1.0039604 2.6819212 5.22854 -3.3861532 1.504672 -1.9187398 -3.04543 -0.14048086 6.7154765 -3.9835484 0.8625076 4.032367 -6.59686 -4.817016 -0.5761957 -2.531222 6.1894326 -10.119699 -6.493932 -4.6424384 1.2334081 1.2153838 5.1102695 1.3043282 5.604934 0.00462221 -0.15945163 -1.6570351 1.4561081 9.821781 -0.56877077 -9.402736 -3.320388 -0.19552884 -4.7613764 1.8066931 -2.785119 1.9109864 2.5444424 6.1789274 -8.32051 -3.233939 2.1976905 2.056176 4.7877364 -2.3904374 4.5783033 1.6910644 4.2492385 3.9198008 -12.68809 -5.8658204 -0.66226673 -1.0599585 -6.3493347 -0.6588816 -2.8111713 1.2208043 -4.336591 5.894181 3.5750678 7.6608806 1.9824247 -2.515617 -2.6639295 2.4159389 8.289097 9.957621 6.985503 -0.034585953 -3.2890618 7.3454847 -2.6860743 -5.6360297 -4.1805887 -3.7654667 0.5988397 12.919878 -5.380896 1.3202229 -1.6978405 11.570947 5.644498 10.068372 -3.9780605 11.337909 -1.5714928 2.7389321 -7.6180577 0.6498847 0.65064764 8.837933 2.5638776

13-(beta-D-glucosyloxy)docosanoic acid is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate.

0.7464438 6.338015 3.1168494 -7.6206017 2.6304543 -13.564239 -1.0607401 5.6662827 -0.55519295 4.0988965 3.5580351 -12.211443 -3.7931077 0.33030236 -0.40741718 -5.3718085 0.25221658 1.6628597 -18.497692 4.361446 -8.370786 -9.514669 -4.0051875 -15.773143 -5.86968 9.139409 1.3326868 10.421766 -5.0875773 -7.5266323 1.712755 -5.1786036 1.2499834 10.129022 13.766671 5.895855 -7.640421 17.673111 -1.4044074 8.0573 -7.9629555 -7.9545226 -1.4737209 -1.6410066 -12.081751 -0.24891946 -3.4109225 6.501776 -0.9716582 15.542018 9.270283 2.584759 9.028041 5.7064123 10.720606 -7.091344 0.4967489 2.1491055 -0.26546207 -3.818661 -0.9311621 -14.692527 2.432244 14.834634 3.4436927 0.8117818 0.49920478 0.39407718 2.6919172 -5.600308 0.31704092 0.9406053 -7.7891335 8.13029 -2.3112626 -2.428472 -6.788185 10.874393 0.09832538 2.3089364 -10.430054 -5.307697 -1.7055559 8.046864 4.411575 -1.6223643 7.5006485 4.794854 14.810666 -7.14229 2.2211206 6.0672793 5.2198973 -0.3672504 0.74654895 -3.381734 3.9365141 1.0758408 4.9448524 6.3025613 9.142561 5.081317 -10.648523 -1.591254 -5.18285 7.6401014 1.0798031 3.6395736 3.8876846 10.820001 -7.5813937 8.340039 -5.8472714 -2.9990895 6.8440948 -5.817808 -2.6793551 6.1064744 10.164619 12.9625635 15.219299 5.682958 -12.751041 -2.08778 4.5182824 -21.487123 13.171837 14.329689 -4.8503313 8.096881 11.550546 -5.136947 -8.391157 9.883865 15.685673 -1.1667972 7.006633 2.266247 20.613903 3.8417072 -10.997499 1.635606 3.0953035 7.4092803 20.252718 -17.678295 -9.307403 16.840908 -13.426558 3.1233902 7.458001 0.9534545 -11.181176 5.053869 -5.505689 6.523889 13.956718 14.526373 22.22307 -2.1573045 -17.387888 2.6669128 -8.8147955 -8.386723 9.106511 -0.47665256 18.40039 11.992728 -8.145197 7.3030176 7.1017866 13.047361 1.662534 -0.14587864 -3.781872 -0.7692508 19.217503 10.017126 -14.347445 -14.425022 -2.0782404 1.5025846 -9.018984 2.0538957 8.575105 3.8809855 -0.7524154 -3.1405425 7.019699 9.164456 6.327041 15.137478 -2.6465993 1.4489553 -1.4354898 5.0061526 1.988469 8.086389 6.626147 1.9223399 -7.089172 -0.6436522 5.8331814 9.54932 3.866284 -8.775063 -0.06293039 0.62890995 0.5263899 4.701044 -2.9423406 -1.4291971 0.9823771 -11.354817 -1.3517956 1.7963558 -9.041166 -1.6086799 11.658927 -6.66031 -4.929764 4.979063 -5.7701483 9.165355 -20.09278 -1.8791773 -9.559724 2.1509736 -5.2661576 9.675286 0.33960873 2.6125975 -5.3309464 -3.7144983 -0.20157792 0.83711445 16.650208 1.0248348 -9.813585 -0.7226585 -3.074925 -4.6669655 1.8487587 -2.792236 7.4123645 4.018589 2.8073134 -5.935451 -6.220274 5.6812215 8.060001 0.065203965 -4.63459 4.7336764 4.575046 1.025459 6.781329 -13.458153 -9.819635 -2.416855 -1.8589888 -8.498027 1.1649433 -3.7683926 6.715293 -1.4576632 4.312223 -5.759438 11.067048 -4.218262 -5.7765074 -3.5653274 2.3594048 3.1812346 7.543643 17.553995 -4.866726 -7.169574 8.9087105 -2.336714 -5.409396 -2.6772046 -1.5212241 -3.305038 12.752883 0.23552203 -1.5665971 -3.1157858 11.569952 6.833802 10.31053 0.10184096 13.329015 -1.4277995 4.3870945 -14.688222 5.3135266 -2.160081 8.322315 7.6238184

Macluraxanthone B is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 6 and 7, a dimethylallyl group at position 2 and a prenyl group at position 4. Isolated from Maclura tinctoria and Cudrania tricuspidata, it exhibits anti-HIV and antineoplastic activity. It has a role as a metabolite, an anti-HIV agent and an antineoplastic agent. It is a member of xanthones and a member of phenols.

-1.256639 0.43497586 -2.965486 -3.8020082 -5.6149435 -4.933568 -4.2473683 4.6684017 1.1814321 4.781281 9.951877 -7.648825 2.7789598 15.880857 8.648811 -1.3508689 14.162218 -1.6976178 -17.232887 1.3397584 -4.160775 -8.890032 0.27006269 -8.594535 -0.52061754 -4.790738 2.4204423 14.82687 -5.0770445 -1.5872387 -1.7297149 -0.48349047 5.8983636 5.4835763 4.7785845 5.774025 2.6532717 3.2501886 1.4487953 -2.179313 2.3813891 -1.9201105 -2.1163387 -11.739834 2.2401881 -0.8455146 8.8674135 -4.5934954 3.7767868 10.100895 7.087012 -1.1049737 6.9417367 8.278994 0.6518558 6.0858917 -8.559494 -4.657235 -2.9680195 -4.4247484 0.28509304 -4.7710047 -1.1223273 6.6095195 -1.6953173 -1.3242116 4.328381 2.7566564 2.3102999 5.0927362 5.7593393 -1.9400812 -5.532253 2.2710953 -2.5889838 -4.204175 -9.269984 11.491554 11.887386 5.9294996 -1.9682074 -4.0011015 -0.1706158 2.5539145 2.698035 -1.1188264 -0.8899474 -3.0754156 10.516152 -3.7666113 -2.5791805 -4.6646996 2.685066 0.7055158 1.905566 2.4460762 3.9712641 1.750843 -2.718144 0.6675148 3.033184 -8.516094 -9.15845 -2.4443398 3.2557158 2.8838854 -0.9907688 -0.86297953 5.2862372 -2.246406 -6.534228 -1.461189 -6.7508407 -1.8986032 3.1473656 -5.791212 -2.6808739 -2.821693 5.5599947 11.909456 6.0661545 1.0905716 -1.855386 -3.4367588 6.5387707 -9.692012 6.421134 5.208698 -7.0226827 6.2865424 3.351391 -1.5002577 -12.742491 2.0872107 13.391601 4.8551803 -3.2675214 -1.7058787 9.966744 11.830914 -8.415794 -5.703215 -2.5555892 10.14579 11.35469 -13.001984 -2.6485553 1.6535854 -11.920793 0.57081944 4.459495 -3.3747993 -21.08124 7.560544 -2.2512527 1.8750641 5.713828 6.8316336 3.5458713 -8.814643 -5.008317 4.2407246 -1.6218024 -8.181447 7.6377025 -2.2386866 10.532704 9.003596 -3.411977 -5.4804807 0.36552924 8.015608 4.9298058 -3.0193126 -0.3091464 -1.5763122 8.436771 3.815063 -3.5938363 4.4645977 5.4194202 -4.9242277 -9.654259 -3.6051574 6.1292872 -4.60532 -9.056767 4.059348 1.0709268 1.7584249 5.9194946 3.1264412 2.0291405 -0.0046489555 -3.979514 2.6366215 5.523057 -5.299019 -0.7896309 0.020910345 1.5872769 -7.8773727 4.491589 3.8751287 -5.511507 -1.7439742 -0.62955946 -5.933226 5.7047143 0.0009264052 -3.1073573 8.423872 -0.45645002 -2.603197 5.0257063 0.97287375 1.139649 4.494478 0.8593198 -2.054345 1.7687248 -3.8045347 -5.436002 0.84305286 -10.163141 -1.0558178 6.326933 -2.8341026 3.5095851 -5.4389462 5.590099 8.163864 3.773811 -3.3400736 -3.250417 -0.5369377 -0.6954018 -1.1925992 -1.2911384 -6.8683386 2.5125785 -4.256352 -3.181982 -3.5344336 2.5162544 2.271786 3.3347297 0.004511155 -3.463553 3.8338737 1.8467766 8.117927 4.854386 1.7497439 -4.046948 -3.3494763 4.28806 -9.3862095 2.2745013 -5.6910086 -0.18895704 -6.6023483 -7.340029 1.8898525 -9.6984005 3.5857015 2.9094846 2.6180537 3.735617 5.398795 4.2760634 -4.8660703 0.74255097 13.968178 8.00666 -2.7991571 3.8588731 9.51721 3.472331 -2.9025097 -16.686316 -2.9142911 -11.231679 4.869483 7.0301995 -7.4725876 0.03957272 -0.85228777 11.724488 5.55319 4.027554 2.317312 11.165366 -1.1571021 0.6839346 -6.5971055 3.5391488 1.497941 2.963803 2.1372604

Alprazolam is a member of the class of triazolobenzodiazepines that is 4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine carrying methyl, phenyl and chloro substituents at positions 1, 6 and 8 respectively. Alprazolam is only found in individuals that have taken this drug. It has a role as an anxiolytic drug, an anticonvulsant, a muscle relaxant, a sedative, a GABA agonist and a xenobiotic. It is a triazolobenzodiazepine and an organochlorine compound.

-0.95236874 7.489302 -3.765114 -3.4412284 1.1808151 -4.4033356 -11.878229 2.7962842 -3.4883392 1.9534366 5.8926167 -6.0216465 0.94342643 10.036712 3.1422124 -1.6586924 2.7433872 2.20405 -8.609745 4.725148 -4.709853 0.82285315 -0.58869874 -5.9044304 -0.9909508 -0.8775227 -2.6242938 6.2395597 -2.275917 -5.187316 -1.516699 1.2903162 3.867289 4.7529144 -0.47605234 5.343938 3.474661 1.1682913 1.0656667 -2.1264677 -2.0919778 1.5161794 3.6060429 -3.136839 -2.1100924 -2.4511883 9.27393 -6.6581764 -0.0042287856 0.032612108 6.038396 -0.7177524 4.370675 2.9410906 -2.5982332 0.76837844 -2.8727417 -4.9115553 -6.58125 -0.4505215 -0.30798706 -0.52890354 -1.449862 2.922874 -1.2739677 0.72929114 -2.3291485 1.9316003 -3.9988337 5.0875516 1.2870681 2.4691927 -1.5492806 -1.9157903 -2.198593 -0.6678405 -2.8325365 6.9908123 10.105864 7.827461 3.918263 -3.0874357 3.9516253 2.217544 -3.0483594 -0.31579304 2.4910302 -1.1617084 9.581399 -4.8471794 -3.725777 -8.339304 0.30368745 -0.32238773 0.09651542 3.2378387 -2.256304 -0.57193905 -6.120288 2.0024674 -2.4013572 -5.699723 -5.5138855 -2.0303333 4.2727847 1.1198264 0.46606636 -2.4866326 -0.33159903 3.9018083 -1.8657857 -3.9926736 -4.428704 -6.1372004 6.6997194 -5.066926 2.5487244 2.3367636 1.4104054 6.5870695 2.1145842 -3.3427715 -6.0027556 -1.3381529 9.07039 -5.0167155 7.3709283 4.1415877 0.9536224 2.0021305 4.600179 -0.702678 -9.935566 2.6405492 9.379794 4.3992147 -1.3153684 -5.042285 2.0988755 6.7383432 -1.7952356 -0.46471334 -0.050690904 3.5834186 8.521712 -6.785923 -4.535484 3.9472485 -7.2769036 1.5026711 9.896701 -6.042517 -11.4007845 1.1803569 -1.8857373 -2.8182082 3.01902 0.6082824 -0.8545985 -8.535174 0.6861067 -1.3141575 -8.575808 -1.4087615 3.4749372 -4.8827143 11.784914 3.6417587 -1.2917314 -2.4206247 -1.5401717 -5.30724 9.132254 -2.135846 5.739884 -4.0897 3.0939748 -0.955597 -3.488124 3.9764225 7.327074 -0.13009751 -3.6975288 -3.4951305 4.909885 0.034016684 -8.398886 6.3193703 -3.2324028 -0.89411 10.824618 -2.669325 -1.3060377 -4.0948324 -5.1546125 -3.2365463 0.93357384 -3.2898793 -0.25948086 -1.1783516 5.55342 -10.180846 0.7155868 1.3300028 0.09501639 4.5703664 0.36827153 -4.267605 7.6550136 2.6023035 -1.3722897 11.3160305 5.165469 6.746068 7.0702486 2.9139905 -0.96263546 3.5022376 -4.0995946 -2.1018407 4.2845354 -14.791787 -6.590841 -4.617161 -8.169233 -0.45522892 10.383941 -9.007712 4.2774825 -5.5854144 1.4430404 10.177589 5.4490747 -3.8597293 -1.4773623 1.8954506 -2.2729468 2.0849717 2.6018653 0.5052407 0.46190965 -9.2693815 -7.4393167 2.2128398 -3.0984213 -3.7317104 8.165672 1.7914686 -5.5611324 0.65921295 2.4819922 6.9347677 7.373222 -3.3796751 -5.3476152 -0.6936918 5.6345778 -3.9203553 0.70150054 -9.567287 -0.6054647 -1.6144273 -7.958323 6.2027593 -9.122444 -2.0422776 -3.4955595 0.8953959 0.08401623 6.1001267 2.1899045 -1.1454073 2.339716 10.403509 12.858065 -7.270771 3.9171772 4.697622 -2.6171024 -2.2618866 -7.602056 -7.9849763 -3.821427 7.8502665 2.473425 -2.2791548 3.6850073 -1.7491847 3.7576206 -1.8771918 1.6410092 3.0655415 6.259819 -4.384155 4.497382 -3.426432 2.6881328 4.4939785 -0.6241728 3.024448

Lehualide E is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by methoxy groups at positions 3 and 4, a methyl group at position 5 and a (2E)-3-methyl-9-phenylnon-2-en-1-yl group at position 6. It has been isolated from the marine sponge of the genus Plakortis. It has a role as an animal metabolite. It is a polyketide, a member of 2-pyranones and an ether.

-1.4391098 3.2544055 -1.8372427 -5.2269154 -1.2148236 -4.7115836 -6.537742 3.3400226 -3.313846 2.5355077 8.664768 -9.283544 2.1664753 12.546578 4.8570986 -4.9552255 4.6652246 1.0848644 -13.3005295 2.6881702 -3.0852358 -4.202723 -0.63894236 -8.771339 -2.4172308 0.01151894 -0.8892503 12.177754 -4.3568316 -4.5565186 0.43172303 -2.606227 3.7202382 4.3725243 4.3155236 6.994741 -0.30041113 5.7480383 0.55278784 -0.285014 0.69868135 -0.8236561 -0.28196856 -8.261871 -3.2530372 -4.151802 5.7669344 -4.0088997 2.125633 5.7857237 7.9651747 -1.7107002 5.5574183 8.005211 0.7160793 -1.486053 -3.039491 -5.9590435 -4.2196364 -2.817269 -1.1094735 -5.2724485 -2.3726716 8.563733 0.72758216 0.018136859 0.01727762 0.6503242 2.9922295 2.1211817 1.7377446 -0.009905428 -4.8898435 2.365765 -2.5948584 -2.2926888 -6.184547 10.045081 6.041616 6.1645236 -3.512268 -4.002702 0.7164843 2.583954 0.8215832 -0.5830893 0.22837105 -3.6925855 11.622757 -3.368842 -2.6639206 -0.7536174 5.564043 -0.8366313 1.7291884 1.547544 2.5248084 1.3183995 -0.3091843 1.3513148 0.5808886 -5.1351156 -6.9042587 -4.250562 -1.4961083 5.8013535 2.5972707 -5.8685317 5.0760126 2.4835162 -3.7149699 -0.0016139299 -9.407433 -2.1231163 3.9612138 -4.002293 1.463507 0.9841394 3.9340765 8.218069 7.5938888 1.9115663 -2.7899468 -0.56425494 7.659117 -13.963911 7.490223 5.8013916 -2.1636539 4.4407825 8.162945 -1.3431703 -9.264942 4.422783 10.698167 2.247461 -0.18324362 -0.07072216 8.579312 7.7120247 -6.640194 -0.54146504 -3.7008054 6.0816803 11.550488 -13.934302 -2.5503833 3.5986466 -9.161598 1.6058779 6.0944424 -3.436446 -15.819387 4.6417937 -3.3604972 1.7544733 5.9516673 5.179728 8.644214 -8.536982 -8.95472 2.4893577 -3.673371 -6.7497764 10.428318 -1.9034054 8.662267 10.828603 -4.4756017 0.08044327 3.5140524 5.545399 3.7919989 0.66337156 -0.33939612 -3.9681196 9.71327 3.9854257 -9.042645 -4.739351 6.085488 0.29877788 -7.6021566 -2.6851602 6.4876924 0.36067376 -7.7193136 4.2521796 1.5880792 3.745341 4.2940493 4.2844114 0.47744286 -2.7198381 -2.9806979 -1.0659108 2.39501 -0.6603199 1.8979863 0.34540266 -1.8604043 -5.5281706 3.1139798 4.8117437 -1.0468837 -2.7908595 0.46390292 -2.5873957 4.747292 2.0410495 -5.013728 5.5811515 3.1608572 -4.015658 3.8534636 -0.33181313 -2.2082288 4.0794144 3.3083115 -3.1730218 1.2800684 -4.261364 -7.640424 0.9721692 -13.078306 0.8076099 6.1465816 -1.853283 -0.2909293 -2.1693695 3.2068217 9.008579 -0.7725214 -4.72905 -0.1476618 0.17854665 1.4799458 -1.0159507 -1.0928649 -1.7618245 -0.55561495 -4.24524 -2.6267133 -2.9851415 0.9878853 0.4266856 5.2204056 -0.83252174 -4.7672653 4.0142293 0.8985353 3.4748242 4.8703423 -1.5200408 -2.5590472 -2.5123324 5.1623507 -7.653673 -1.7304251 -7.5842304 -1.2510267 -7.0354443 -5.5488005 3.3099232 -3.4156008 1.5540576 -1.5111921 -0.19599213 2.5091112 3.6721165 0.1264281 -4.475733 4.062369 8.099744 7.6863165 1.15204 3.1465282 4.195624 4.356483 -2.7405734 -11.905818 -3.8716593 -10.0218115 5.676656 8.007462 -1.8578572 4.764162 0.40552402 8.341837 2.398119 5.3907375 3.292333 8.525475 -1.941642 2.9135294 -5.873162 1.7132285 0.67550576 1.389867 6.5070577

8(S),15(S)-DiHPETE is an icosanoid that is (5Z,9E,11Z,13E)-icosatetraenoic acid carrying two hydroperoxy substituents at positions 8 and 15 (the 8S,15S-stereoisomer). It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of an 8(S),15(S)-DiHPETE(1-).

5.691361 8.951289 1.3828678 -6.5546403 -2.2797837 -10.483507 -4.543202 3.3042965 -8.713075 7.6387587 11.778437 -8.757038 4.983238 5.674407 3.410583 -5.3831987 5.378816 5.016868 -14.971742 6.1207104 -5.064598 -5.2693863 -2.5797846 -10.776704 -6.746963 6.620014 6.1606345 15.710237 -7.353068 -7.017148 -3.1443222 -4.3958864 -3.612832 6.745891 13.234571 8.690651 -0.7907784 7.207875 -0.059464324 5.8093667 0.6975311 -6.3722744 -0.090305135 -0.61673236 -8.948869 2.7114165 -1.2204229 0.93128586 -2.839906 1.9398853 6.783415 5.5727572 4.607658 5.5879126 1.7440089 -4.0099916 -2.5760791 1.6252902 2.595376 -5.8264027 0.7092963 -8.999734 -1.3576843 10.328646 2.3944209 -1.3116441 2.6547155 1.0284009 6.4137 -10.012178 7.3146906 0.40761682 -7.6788225 2.8956542 -1.4658719 1.590653 -8.503923 8.8934355 2.15061 5.4632936 -5.0110397 -1.180383 1.2067249 11.008471 2.0674398 -2.5935216 -3.4995444 0.05217588 10.218493 -5.078957 3.962534 3.0660977 7.5395246 -1.5199862 -1.7935234 1.5589775 -0.89008063 -0.5392091 0.19178826 2.3714101 4.6160474 0.9388829 -6.808935 -3.4350681 -5.530615 6.7667317 -3.818182 0.9649723 4.517375 8.651278 -7.7010036 -0.7638418 -12.158838 -5.123644 -1.3688573 1.5341139 -7.141841 6.1180835 5.54304 10.59653 13.631331 0.66723436 1.806765 1.7858297 8.069736 -19.075926 9.804988 11.939688 -5.6989064 7.8839707 9.638849 -5.3757243 -4.3690815 2.4304345 8.010201 -7.093489 1.182379 2.2580209 13.695747 3.380571 -4.493752 1.1592536 5.3507037 6.6361713 10.199839 -14.847476 -5.2145686 7.6453114 -6.216867 -1.3165288 -1.0824466 -1.9675366 -9.661098 3.3071897 0.037257448 1.072143 -0.3962045 10.783529 14.89409 -1.2630876 -11.673935 7.887998 -0.009225503 -6.2341566 7.4128747 0.1448425 5.421771 10.352779 -3.8234222 5.0247655 -0.079941295 11.536084 -2.7054439 3.5312412 -3.7900531 3.4070249 16.146767 5.2061305 -7.327641 -6.813592 3.774437 1.5466566 -10.024363 -1.3607575 6.6854043 5.247622 -7.162322 -2.307664 4.7200575 7.1780353 5.4939957 12.942136 2.8240738 -5.288615 3.2911766 7.7737203 8.791279 3.3791618 7.5982757 1.0095344 -0.03071022 2.3614974 2.713044 0.09256463 5.299346 -4.450098 1.1129558 -6.2858496 4.947276 -2.9540288 -1.5588161 2.9212604 5.398036 -9.611039 4.182101 -3.5429125 -0.7509272 -6.388702 7.4031034 -3.6401389 -2.388144 8.860099 -4.0701656 5.2296414 -14.884472 3.0127897 -8.790035 2.3253038 -4.0442305 7.197482 5.9149494 2.8972723 0.20005444 -5.254933 3.868202 -3.075652 8.010857 -5.1369486 -8.824383 -9.992589 -3.4843326 -1.8473049 0.9657233 -5.1088977 0.60936975 5.850349 -3.3010411 -2.297455 -4.667898 7.8227396 8.598031 3.0899615 -1.0480528 2.4241898 3.1556375 -5.1229167 9.981036 -0.8301851 -9.051881 -3.7493389 5.092676 -7.6605334 -2.5724866 -3.3461506 3.6500707 3.8922324 10.745319 -2.675138 8.215762 -3.8537555 -5.940617 -1.9566354 1.3427608 2.8588753 1.0350466 12.146756 -0.68001795 2.58752 5.547781 -5.5623994 -8.508204 6.4365826 -4.754261 1.6304108 8.853827 5.5866423 -0.011815488 -1.9363385 9.548639 5.8484726 6.678703 2.4041164 5.2694726 -2.0080729 0.8724073 -2.0983133 0.6935047 2.819507 5.8088684 2.9287512

P-coumaroylagmatine(1+) is a guanidinium ion obtained by protonation of the imino nitrogen of N-(4-guanidinobutyl)-4-hydroxycinnamamide. It is a conjugate base of a p-coumaroylagmatine.

1.2490774 5.2986155 -1.5603031 -6.4756274 4.246551 -8.695353 -6.9681187 4.457466 -7.333641 5.68541 9.038707 -8.949125 4.001103 -0.73130554 2.5752003 -5.4657483 0.35369506 -0.21340573 -10.138214 3.3459349 -4.3907676 -3.6465201 -2.379504 -8.309164 -0.77985775 2.618227 2.8249345 6.981771 -4.2865767 -5.791993 -0.6564867 -2.3155675 0.16780764 4.41489 4.1110168 2.1352434 -0.6600309 4.9518433 1.7634454 3.4663036 -4.0241175 -1.664939 -0.85342777 -2.6431215 -4.975598 -0.9652127 1.7351466 -1.2105654 -3.5791566 4.372795 5.73169 1.784188 1.4292873 2.5255766 0.6341769 -1.6132675 -1.7380497 -1.4094691 -2.4931378 -2.3341467 0.37237665 -0.92469823 2.1947649 1.9603972 -0.9742587 3.317464 1.3102347 1.1570765 -1.1810126 0.023381859 3.2179925 1.7358115 -5.927642 1.6820338 -3.6448796 -2.293777 -4.431182 3.5082328 4.056413 7.7786613 -2.8276765 -4.090534 -4.0397463 4.398286 0.9786629 -2.54218 -0.8535539 -0.26258045 6.5108094 -1.3351834 -0.7033225 -1.2437621 -0.08950195 1.8767412 -0.91092193 -1.726071 0.39063746 -2.4656649 -4.2956076 2.5366306 3.189786 -0.28717053 -5.336405 -1.1402308 1.5351613 0.8658327 1.7380316 -3.500965 1.6101823 2.8392417 -4.4779253 -0.97357607 -4.870414 -0.94985914 6.6966896 -3.2126062 3.8300886 2.215449 0.9474997 7.142574 5.044797 -2.1922207 -2.8314679 -0.6438877 3.6460817 -7.9363313 5.3370132 6.894552 0.44332778 2.7474225 6.91456 -2.095781 -4.0059237 2.9917066 3.7938926 -0.37839645 -0.97072935 -2.5261674 7.4855633 2.775771 -0.16156432 -1.0181807 2.292809 3.3316283 7.5140624 -8.665694 -2.6513963 5.668568 -7.2269964 0.35250303 5.0947948 -1.0120865 -5.2062607 1.5202212 -1.6760741 0.49839014 4.5754395 3.1623464 4.9588895 -4.78099 -4.758286 -0.55195534 -0.76156116 -4.713181 7.905954 -2.210303 7.7305503 5.6202927 -3.9754019 -2.3844898 -2.1064105 3.9315772 2.594868 0.82387286 1.425496 -2.7607338 6.179257 1.3592776 -7.5039706 -6.408669 5.3910313 -1.623185 -5.5943365 -1.8729383 4.2035394 1.1223962 -4.6234684 -1.3233277 1.423392 3.4286928 8.151157 4.619815 -0.7057109 0.059550475 -4.970531 2.0109043 5.668482 1.1213685 3.026872 -0.28436106 -2.0405333 -6.7385807 2.1715784 4.226583 -1.0197476 -3.5210445 2.0580015 1.2916749 5.70729 3.098827 -2.1529746 4.9142823 3.309131 -3.4209642 3.532759 1.2125242 -3.0650835 -0.2606439 1.7061592 -1.662575 1.2908522 -2.0379066 -6.70479 1.1396061 -7.222389 2.6716223 -0.18073903 -2.1703157 -3.2498937 2.1348069 -1.4730587 4.8240085 -3.39393 -2.8029094 -0.4586869 1.5959872 2.5220697 -1.3800998 0.7397297 -1.2292022 1.578841 0.69622517 -0.2501369 -0.48766792 -0.046753734 -1.3003712 0.5248046 -0.6402292 -2.186842 4.536803 4.3621254 2.2915988 -0.28503445 3.9070015 -1.5821005 1.3204918 4.3043885 -5.3478184 -0.7829119 -4.844091 1.4412438 -5.619917 -3.735675 -0.9546545 -0.32719278 1.160476 1.9008859 3.7169843 3.8182778 0.8942081 -3.2350717 -0.83512485 2.6128578 4.028158 2.697538 -0.841243 1.8415347 3.4342332 2.3335078 0.07786782 -3.9001746 -4.205962 -2.2615404 1.6929994 5.294246 -1.3002398 3.106594 -0.4885141 3.0153193 -0.18868147 4.6599927 -0.1271055 2.5121286 -0.18937908 0.7366274 -5.6148686 3.136979 0.9591541 3.6225848 4.3802385

Dihydroconiferyl alcohol is a member of class of phenols that is 2-methoxyphenol substituted by a 3-hydroxypropyl group at position 4. It has a role as a plant metabolite. It is a primary alcohol and a eugenol.

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Methyl (indol-3-yl)acetate is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid.

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Agavoside A is a steroid saponin that consists of (25R)-5alpha-spirostan-3beta-ol substituted by an oxo group at position 12 and a beta-D-galactopyranosyl moiety at position 3 via a glycosidic linkage. It is a monosaccharide derivative, a steroid saponin and an oxaspiro compound. It derives from a hydride of a (25R)-5alpha-spirostan.

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Thioridazine is a phenothiazine derivative having a methylsulfanyl subsitituent at the 2-position and a (1-methylpiperidin-2-yl)ethyl] group at the N-10 position. It has a role as a serotonergic antagonist, a H1-receptor antagonist, an alpha-adrenergic antagonist, a dopaminergic antagonist, a first generation antipsychotic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It is a member of phenothiazines and a member of piperidines. It contains a methylsulfanyl group.

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2,4,5-trimethylthiazole is a 1,3-thiazole that is thiazole in which all three hydrogens are replaced by methyl groups. A Maillard reaction product, it is a flavour component in many cooked foods, including cooked meats and potatoes. It has a role as a Maillard reaction product.

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N(5)-(L-1-carboxyethyl)-L-ornithine is the N(5)-[(S)-1-carboxyethyl] derivative of L-ornithine. It is a L-ornithine derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a N(5)-(L-1-carboxyethyl)-L-ornithine dizwitterion.

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Alpha-L-Fucp-(1->2)-beta-D-Galp-(1->4)-D-Glcp6S is a linear trisaccharide derivative that consists of alpha-L-fucose, beta-D-galactose and 6-sulfated D-glucose units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and a trisaccharide derivative.

-3.2528512 9.071809 3.6097858 0.7935333 1.1839883 -27.121569 2.5307524 -0.6372388 15.676978 5.0333037 0.054046668 -7.5758986 -13.274652 11.861398 8.332057 -3.8033159 5.9292407 -10.017928 -32.607662 14.79151 -9.165453 -18.502394 -12.516572 -5.876017 -11.771818 2.599875 0.95584965 8.039487 0.45910245 -6.4608135 1.5126792 -1.2069422 3.145149 12.055841 21.401493 0.1726071 -6.8765984 13.148464 1.2431828 -1.5191661 -14.365529 4.6835093 -1.9208901 2.3319485 -4.5851755 -0.09071684 0.22975188 6.2389092 -1.5159225 26.731419 8.037531 -2.3146188 13.380315 1.5181632 17.613604 2.7321022 -7.444182 11.98189 -5.2546363 -2.5599456 5.8785915 -8.994952 -0.18119185 6.9831166 -8.835991 -0.50262606 4.9352317 5.987089 -0.50927407 -9.72416 1.9072907 3.990828 -10.306717 6.0246654 0.7654248 -9.0999565 -21.412592 16.35141 0.29879615 5.273192 -9.036019 -9.142893 -5.9991107 4.156671 5.169066 -2.4998784 8.806206 3.2358346 9.329341 -4.510456 -1.4894378 -1.712223 -2.3270361 3.294005 -1.4383779 -5.7166615 12.528579 2.351595 0.9787061 -3.7892 8.712496 -0.9941496 -17.460941 1.0415797 12.580286 5.8424597 -1.1101776 0.8321429 2.3609605 4.387541 -12.003097 7.9600396 6.733928 -3.6688492 17.471376 -10.5824175 -4.4042597 6.5051937 11.839143 11.201573 12.963771 3.7590346 -15.159426 -7.031571 7.908662 -23.826366 20.570967 7.9831676 -15.828608 9.671748 -0.17581694 2.9569776 -13.107996 19.53202 25.775711 5.7706337 9.276759 -4.9700603 16.034773 16.774872 -11.058673 0.10893945 4.296544 2.812473 27.75465 -5.988012 -11.178681 19.078579 -14.603023 2.1797848 12.815492 3.0959039 -8.852114 2.6196928 -0.82804155 8.300772 22.12931 10.037482 22.669834 -5.1661034 -20.538052 2.4156742 -10.8260145 1.5214046 6.403524 -3.1005492 34.685993 8.49504 -13.093469 -1.7663901 12.100776 14.812613 9.7538185 -2.7256129 -4.080327 2.8581822 15.015429 14.742383 -2.8396318 -0.96602476 -14.145484 5.4802127 -12.837908 -0.3479716 1.8399115 -3.6650674 4.621495 -9.866277 4.123029 -1.7635547 8.364725 8.062969 4.46969 9.65647 1.7361447 7.0595694 3.393076 1.4816499 1.5103636 1.8356233 0.35552132 -3.6430702 8.718399 16.835142 7.8479166 0.82936335 -4.232905 0.9546224 0.018178359 11.249609 1.4938968 -3.162104 -10.757633 -4.444638 -6.043699 9.853545 -0.9307756 -0.27378905 3.9821403 -8.7412615 -4.771844 -3.2011974 -1.2255805 11.5360155 -4.057069 -14.004658 -11.959444 4.0223947 7.7772093 4.838887 1.3151875 5.3930655 4.841645 3.6460125 -4.0984287 0.81273544 15.271469 -0.6452417 -18.256762 -8.149709 -5.4498677 -3.3243418 -2.0967815 -0.72663766 9.640991 3.8528953 4.1244917 -10.336444 -3.3694382 -4.4482274 3.4248579 5.0102043 -7.7503853 7.913904 7.2997847 10.93461 -0.316124 -18.300003 -8.164019 5.375714 -9.321149 -6.5775423 4.022203 -0.37021255 2.09074 -6.275542 8.800861 5.941548 10.140081 0.4766746 1.3551749 -0.87365174 0.39863697 2.291179 19.991932 16.722517 -1.1954852 -8.978854 9.785322 6.2381415 -0.1440658 -5.5696344 1.3891004 2.5205457 13.619923 -12.096526 -5.8837466 -6.743646 16.646498 5.328162 5.6874385 -8.704198 22.156467 -2.5491295 4.217728 -16.694279 -3.2546043 -5.4819164 10.75317 4.758856

Acarbose is a tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor, an EC 3.2.1.1 (alpha-amylase) inhibitor and a hypoglycemic agent. It is a conjugate base of an acarbose(1+).

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4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.

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