mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])(C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](O)C2</smiles> is the 3beta-stereoisomer of 3-hydroxy-5beta-pregnan-20-one. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 3-hydroxy-5beta-pregnan-20-one .
The molecule <smiles>[O-]C(=O)C1=CC=CC(=O)C1=N</smiles> is conjugate base of 6-imino-5-oxocyclohexa-1,3-dienecarboxylic acid. It is also related to or classified as 4-oxo monocarboxylic acid anion.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCCC(O)=O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 12(S)-HPETE. It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as hydroperoxy fatty amide.
The molecule <smiles>[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=O)CC[C@@]21[H]</smiles> is an androstanoid that is androst-5-ene substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It is a naturally occurring steroid hormone produced by the adrenal glands. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 17-oxo steroid . It is also related to or classified as androstanoid.
The molecule <smiles>CCCCC[C@H](C)O</smiles> is a secondary alcohol that is heptane substituted by a hydroxy group at position 2 (the 2S-stereoisomer). It has a role as a metabolite. It is a secondary alcohol and a fatty alcohol.
The molecule <smiles>CCCCC(=O)C=C</smiles> is an enone that is hept-1-ene substituted by an oxo group at position 3. It has a role as a fungal metabolite.
The molecule <smiles>CC(C)=C[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)C1(C)C</smiles> is the (R,R)-diastereoisomer of chrysanthemyl diphosphate. It is a conjugate acid of (R,R)-chrysanthemyl diphosphate(3-). It is also related to or classified as chrysanthemyl diphosphate .
The molecule <smiles>O(C1=CC(O)=C(C=C1)/C=C/C=O)C</smiles> is 3-(2-hydroxy-4-methoxyphenyl)prop-2-enal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\\4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C(=N6)/C(=C\\7/[C@@]([C@@H](C(=N7)/C=C\\8/C([C@@H](C(=N8)/C(=C4\\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co]</smiles> is a cobalamin in which the central cobalt atom has an oxidation state of +2. It has a role as a human metabolite and a cofactor.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that results from the removal of two protons from the phosphate group of 4-nitrophenyl phosphate. It is a conjugate base of a 4-nitrophenyl phosphate.
The molecule <smiles>C1[C@@]2([C@@]([C@@]3(C(C[C@@H](OS(O)(=O)=O)CC3)=C1)C)(CC[C@]4([C@]2(CCC4=O)[H])C)[H])[H]</smiles> is A steroid sulfate that is the 3-sulfooxy derivative of dehydroepiandrosterone. It has the role of mouse metabolite. It has the role of EC 2.7.1.33 (pantothenate kinase) inhibitor. It has the role of human metabolite. Its functional parent is dehydroepiandrosterone. It is a conjugate acid of dehydroepiandrosterone sulfate(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as steroid sulfate.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCC(O)=O)=O)OO</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 15(S)-HPETE. It is a conjugate acid of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycinate.  It is also related to or classified as N-acylglycine . It is also related to or classified as hydroperoxy fatty amide.
The molecule <smiles>C1C(=O)NC(=S)NC1=O</smiles> is a barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has a role as a reagent and an allergen.
The molecule <smiles>C(C(=O)[O-])[C@](CP(=O)(O)[O-])(C(=O)[O-])O</smiles> is a dicarboxylic acid anion obtained by deprotonation of the two carboxy and one of the phosphonate OH groups of (R)-2-(phosphonomethyl)malic acid. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a dicarboxylic acid anion and an organophosphonate oxoanion. It is a conjugate base of a (R)-2-(phosphonomethyl)malic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-(gamma-linolenoyl)-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2)\C=C/C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 4'-O-beta-D-glucosyl-cis-p-coumaric acid. It is a conjugate acid of 4'-O-beta-D-glucosyl-cis-p-coumarate. It is also related to or classified as 4-O-beta-D-glucosyl-4-coumaric acid .
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C</smiles> is an epoxycarotenol that beta-cryptoxanthin in which the 5,6-double bond has been epoxidised. It has a role as a plant metabolite. It derives from a beta-cryptoxanthin.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OC(=O)N)O)O)N</smiles> is an organophosphate oxoanion that is the conjugate base of carbamoyl adenylate, obtained by deprotonation of the phosphate group. It is a conjugate base of a carbamoyl adenylate.
The molecule <smiles>C[NH2+]C[C@H](O)c1ccc(O)cc1</smiles> is an organic cation that is the conjugate acid of D-synephrine, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of D-synephrine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(/C=C/C1=CC(=CC=C1)OC2=CC=C(C=C2)F)N(C(=O)N)O</smiles> is a hydroxamic acid that is urea in which both the hydrogens attached to one of the nitrogens are replaced by a hydroxy and a (1E)-1-[3-(4-fluorophenoxy)phenyl]but-1-en-3-yl group. A selective inhibitor of arachidonate 5-lipoxygenase, it can be used for the treatment of asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is an organofluorine compound, a member of ureas, a hydroxamic acid and an aromatic ether.
The molecule <smiles>CC(C)CCOC(=O)C(C)O</smiles> is a carboxylic ester obtained by the formal condensation of the carboxy group of 2-hydroxypropanoic acid with the hydroxy group of isoamylol. It has a role as a metabolite. It derives from an isoamylol and a 2-hydroxypropanoic acid.
The molecule <smiles>CCCCCCCC/C=C/C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,5E)-tetradecadienoic acid. It has a role as a rat metabolite. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,5E)-tetradecadienoyl-CoA(4-).
The molecule <smiles>C([C@@H](C(O)=O)N)C1=CC=CC=C1F</smiles> is A 2-fluorophenylalanine that has L-configuration. It is also related to or classified as 2-fluorophenylalanine . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>CN1C(=CC=N1)C(=O)O</smiles> is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group substituents at position 5. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
The molecule <smiles>C(C(C(C(=O)COP(=O)(O)O)O)O)C(C(=O)O)N</smiles> is a heptanoic acid having an amino-substituent at the 2-position, hydroxy-substituents at the 4- and 5-positions, an oxo-substituent at the 6-position and a phosphonooxy-substituent at the 7-position. It is an oxo monocarboxylic acid and a monoalkyl phosphate. It derives from a heptanoic acid. It is a conjugate acid of a 2-azaniumyl-4,5-dihydroxy-6-oxo-7-(phosphonatooxy)heptanoate(2-).
The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)O)O</smiles> 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 the role of anti-inflammatory agent. It is a conjugate acid of resolvin D1(1-). It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, triol.
The molecule <smiles>CN(CCC1=CC=C(C=C1)OC)CC2=CC(=C(C=C2)OC)OC</smiles> is a phenethylamine alkaloid that is N-methyl-4-methoxyphenylethylamine carrying an additional N-(3,4-dimethoxybenzyl) substituent. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is a phenethylamine alkaloid, a dimethoxybenzene, a monomethoxybenzene and a tertiary amino compound.
The molecule <smiles>O[C@@H]1[C@@H](OC(=C)C([O-])=O)C=C[C@@H]([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is tricarboxylate anion of (1R,2S,5S,6S)-2-(3-carboxypropanoyl)-5-[(1-carboxyvinyl)oxy]-6-hydroxycyclohex-3-ene-1-carboxylic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>[H]C1=CCCCCCC1</smiles> is A cycloalkene with an eight-membered ring. It has the role of Aspergillus metabolite. It has the role of Penicillium metabolite. It is also related to or classified as cycloalkene .
The molecule <smiles>CC1=CC(=C(C=C1)OC(=O)C)NC(=O)C</smiles> is an acetate ester that is phenyl acetate substituted by an acetylamino group at position 2 and a methyl group at position 4. It has a role as a human urinary metabolite. It is a member of acetamides, a member of toluenes and a member of phenyl acetates.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ile-Gly. Major species at pH 7.3. It has a role as a metabolite. It is a tautomer of an Ile-Gly.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)OO)\C=C/C/C=C\CCCC(=O)NCCS(O)(=O)=O</smiles> is A fatty acid-taurine conjugate derived from N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)]-icosatetraenoic acid. It has the role of mouse metabolite. Its functional parent is (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid. It is a conjugate acid of N-[12(S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]taurine(1-). It is also related to or classified as fatty acid-taurine conjugate .
The molecule <smiles>O=C(N)C1=NC=C2C=C[C@@](C2=C1)(O)C(=O)OC</smiles> is Amycolasporin C. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>COc1ccc(cc1)-c1coc2ccccc2c1=O</smiles> is the simplest member of the class of 4'methoxyisoflavones that is isoflavone substituted by a methoxy group at position 4'. Its functional parent is isoflavone. It is also related to or classified as 4'-methoxyisoflavones .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)SC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of leukotriene F4; major species at pH 7.3. It is a leukotriene anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of a leukotriene F4.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an ultra long-chain primary fatty alcohol that is the all-trans-isomer of octaprenol. It is an ultra-long-chain primary fatty alcohol and a member of octaprenols.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O)OO</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 15(S)-HPETE. It is a conjugate acid of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]alaninate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid .  It is also related to or classified as N-acyl-L-alanine . It is also related to or classified as hydroperoxy fatty amide.
The molecule <smiles>C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)C)C1)CCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has a role as a fungal metabolite. It is a diterpenoid, a monosaccharide derivative, a monocarboxylic acid and a diterpene glycoside. It derives from an alpha-D-mannose. It derives from a hydride of an isopimarane.
The molecule <smiles>CC(CCC(CC(=O)[O-])C(=C)C)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 6-hydroxy-3-isopropenylheptanoic acid, arising from deprotonation of the carboxy group. Product of the hydrolysis of 4-isopropenyl-7-methyloxepan-2-one. It is a hydroxy fatty acid anion and a branched-chain fatty acid anion. It is a conjugate base of a 6-hydroxy-3-isopropenylheptanoic acid.
The molecule <smiles>CN(C)CCN(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](C3=CC4=C(C=C13)OCO4)C5=CC(=C(C(=C5)OC)O)OC</smiles> is a furonaphthodioxole that is 4'-demethyldeoxypodophyllotoxin which is substituted at position 4 of the C-ring by a 2-{[2-(dimethylamino)ethyl](methyl)amino}ethyl group. While structurally related to etoposide, TOP-53 is significantly more toxic to non-small cell lung cancer cells, more active at generating chromosomal breaks, and displays improved cellular uptake and pharmacokinetics in animal lung tissues. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antineoplastic agent. It is a furonaphthodioxole, an organic heterotetracyclic compound, a tertiary amino compound, a member of phenols and a gamma-lactone.
The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCCCC(O)=O)=O)OO</smiles> is an N-acyl-gamma-aminobutyric acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoic acid. It has the role of mammalian metabolite. Its functional parent is 15(S)-HPETE. It is a conjugate acid of N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutyrate. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as hydroperoxy fatty amide.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(C1=CC=C(CC(=O)C(O)=O)C=C1)C</smiles> is 3-(4-methoxyphenyl)-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C</smiles> is a pyrazolo[4,3-d]pyrimidin-7-one having a methyl substituent at the 1-position, a propyl substituent at the 3-position and a 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]phenyl group at the 5-position. It has a role as a vasodilator agent and an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor. It is a pyrazolopyrimidine, a member of piperazines and a sulfonamide.
The molecule <smiles>C(C(C(=O)[O-])O)C(=O)[O-]</smiles> is a C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has a role as a fundamental metabolite. It is a C4-dicarboxylate and a malate. It derives from a succinate(2-). It is a conjugate base of a malic acid.
The molecule <smiles>Oc1ccc(CC2NCCc3cc(O)c(O)cc23)cc1O</smiles> is norlaudanosoline. It has the role of human metabolite. It is also related to or classified as benzylisoquinoline alkaloid, isoquinolinol, benzyltetrahydroisoquinoline.
The molecule <smiles>C([C@H]([C@H]1[C@@H]([C@H]([C@H](O1)OCC(CO)O)O)O)O)O</smiles> is a D-galactosylglycerol that is alpha-D-glucofuranose in which the hydrogen of the anomeric hydroxy group has been replaced by a 2,3-dihydroxypropyl group.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C(C#N)(C(=O)C2=CC=CC=C2C(F)(F)F)C(=O)OCCOC</smiles> is a nitrile that is acetonitrile in which the methyl hydrogens have been replaced by o-trifluoromethylbenzoyl, p-tert-butylphenyl, and (2-methoxyethoxy)carbonyl groups. It is a nitrile, a beta-ketoester, a member of (trifluoromethyl)benzenes and a 2-methoxyethyl ester.
The molecule <smiles>Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1</smiles> is A pyridinium ion that is 3-(2-hydroxyethyl)-2-methylpyridine substituted at position 1 by a (4-amino-2-methylpyrimidin-5-yl)methyl group. It is also related to or classified as pyridinium ion.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)OCC(CO)O)O)O</smiles> is a 1-monoglyceride resulting from the condensation of the carboxy group of prostaglandin E2 with the 1-hydroxy group of glycerol. It has a role as a human metabolite. It is a 1-monoglyceride, an alicyclic ketone, a prostaglandins E, a tetrol and a secondary allylic alcohol. It derives from a prostaglandin E2.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)[O-]</smiles> is a dotriacontahexaenoate that is the conjugate base of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid.
The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> is A resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 17 positions as well as an oxo group at the 8-position (the 7S,17S-stereoisomer). It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of 8-oxoresolvin D1(1-).   It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as enone . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>COc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1</smiles> is A monomethoxyflavone that is the 4'-methyl ether derivative of apigenin. It has the role of anticonvulsant. It has the role of plant metabolite. Its functional parent is apigenin. It is a conjugate acid of 5-hydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-7-olate. It is also related to or classified as monomethoxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>C(\CCC(O)=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> is A resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 8 positions as well as an oxo group at the 17-position (the 7S,8R-stereoisomer). It has the role of human xenobiotic metabolite. It is a conjugate acid of 17-oxoresolvin D1(1-).  It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as diol . It is also related to or classified as enone . It is also related to or classified as resolvin, hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(=O)NCCS</smiles> is pantetheine 4'-phosphate. It has the role of cofactor. It is a conjugate acid of pantetheine 4'-phosphate(2-).  It is also related to or classified as thiol . It is also related to or classified as phosphopantetheine.
The molecule <smiles>CC1(CC(=O)C2=C(C3=C(C(=C(C=C3C=C2O1)O)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)CC(O5)(C)O)OC)O)O</smiles> is a dimeric naphtho-gamma-pyrone with formula C31H28O12, originally isolated from Aspergillus niger It has a role as an Aspergillus metabolite and a marine metabolite. It is an aromatic ether, an aromatic ketone, a biaryl, a cyclic hemiketal, a cyclic ketone, a naphtho-gamma-pyrone and a polyphenol.
The molecule <smiles>C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O</smiles> is a hydrate that is the monohydrate form of anhydrous saxagliptin. Used for the treatment of Type II diabetes. It has a role as a hypoglycemic agent and an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor. It contains a saxagliptin.
The molecule <smiles>O(C=1C(O)=C(C=CC1)C=CC=O)C</smiles> is 3-(2-hydroxy-3-methoxyphenyl)prop-2-enal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCC/C=C/C=O</smiles> is a monounsaturated fatty aldehyde that is (2E)-non-2-ene which is carrying an oxo group at position 1. It has a role as a plant metabolite. It is a monounsaturated fatty aldehyde, an enal and a medium-chain fatty aldehyde.
The molecule <smiles>CC(=O)N[C@@H](CC[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is a tautomer of a (2S)-2-acetamido-4-aminobutanoic acid.
The molecule <smiles>COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC</smiles> is an organic sulfide that is diphenyl sulfide in which the hydrogen at the para position of each of the phenyl groups has been replaced by a (dimethoxyphosphorothioyl)oxy group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an agrochemical and an ectoparasiticide. It is an organic thiophosphate, an organothiophosphate insecticide and an organic sulfide. It derives from a 4,4'-thiodiphenol.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NC2=C(C=CC(=C2)O)C(=O)O</smiles> is the N-benzoyl-4-hydroxy derivative of anthranilic acid. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-hydroxyanthranilate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)NC(=O)C)CO)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)O)O)CO)O)O</smiles> is a branched amino hexasaccharide consisting of a chain of three alpha-sialyl residues, a beta-D-galactosyl residue and a beta-D-glucose residue linked sequentially (2->8), (2->8), (2->3) and (1->4), to the galactosyl residue of which is also linked (1->4) an N-acetyl-beta-D-galactosaminyl residue. The carbohydrate moiety of ganglioside GT2. It is an amino hexasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)O)NC(=O)C)NC(=O)C)CO)O)O</smiles> is a linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->3). It is an amino tetrasaccharide, a glucosamine oligosaccharide and a galactosamine oligosaccharide.