mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)(NN)NN</smiles> is a carbohydrazide obtained by formal condensation between hydrazinecarboxylic acid and hydrazine. It is a carbohydrazide and a one-carbon compound. It derives from a hydrazine and a carbazic acid.
The molecule <smiles>O=C1C2=C(OC([C@@H]1O)(C)C)C=3C(=O)[C@@H]4[C@H](C)[C@H](C3C(=C2)CC=C(C)C)C4</smiles> is Aintennol F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCC[C@@H](C)CCCO</smiles> is (R)-4-methyl-1-heptanol. It has the role of metabolite. It is also related to or classified as aliphatic alcohol .
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/CC/C(=C/CC/C(=C/COP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol phosphate having ten prenyl units in the chain (the all-trans-isomer). It is a conjugate acid of a decaprenol phosphate(2-).
The molecule <smiles>OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A monosaccharide derivative that is (2R,3R,4R,5S)-2-(hydroxymethyl)piperidine-3,4,5-triol having an alpha-D-glucosyl residue attached at position 4. It has the role of metabolite. Its functional parent is alpha-D-glucose. Its functional parent is duvoglustat. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoate. A pentamer of (3R)-hydroxybutanoic acid; major microspecies at pH 7.3. It derives from a (R)-3-hydroxybutyrate. It is a conjugate base of a (3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoyl]oxy}butanoic acid.
The molecule <smiles>CCCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N[C@H](CC2=CC(=C(O3)C=C2)Cl)C(=O)N1)N)O)O)O)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)Cl)CO)O)O</smiles> is a teicoplanin A2 that has decanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\COP(O)(=O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is D-mannosyl undecaprenyl phosphate. It is a conjugate acid of D-mannosyl undecaprenyl phosphate(1-). It is also related to or classified as mannose phosphate, polyprenyl glycosyl phosphate.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the D-enantiomer of mannonate. It has the role of Escherichia coli metabolite. It is also related to or classified as mannonate.
The molecule <smiles>CC[C@@H]1OC(CC(C)C)O[C@H]1C</smiles> is rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(2-methylpropyl)-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atypical antipsychotic for the treatment of schizophrenia. It has the role of adrenergic antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of second generation antipsychotic. Its functional parent is maleimide. It is also related to or classified as dicarboximide . It is also related to or classified as bridged compound, N-arylpiperazine, 1,2-benzisothiazole.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of docosanoic (behenic) acid. Its functional parent is docosanoic acid. It is a conjugate acid of docosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of oleic acid with the hydroxy group of ethanol. It has a role as a plant metabolite and an acaricide. It derives from an oleic acid.
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)O</smiles> is n-Acetylneuraminic acid with beta configuration at the anomeric centre. It has a role as an epitope. It derives from a beta-neuraminic acid. It is a conjugate acid of a N-acetyl-beta-neuraminate.
The molecule <smiles>CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1</smiles> is A benzothiadiazine that is the S,S-dioxide of 2H-1,2,4-benzothiadiazine which is substituted at position 3 by a methyl group and at position 7 by chlorine. A peripheral vasodilator, it increases the concentration of glucose in the plasma and inhibits the secretion of insulin by the beta- cells of the pancreas. It is used orally in the management of intractable hypoglycaemia and intravenously in the management of hypertensive emergencies. It has the role of diuretic. It has the role of beta-adrenergic agonist. It has the role of bronchodilator agent. It has the role of sympathomimetic agent. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of cardiotonic drug. It has the role of sodium channel blocker. It has the role of K-ATP channel agonist. It is also related to or classified as sulfone . It is also related to or classified as organochlorine compound . It is also related to or classified as benzothiadiazine.
The molecule <smiles>CCC(C)C1O[C@@H](C)[C@H](CC)O1</smiles> is rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylpropyl)-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC/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 a 2,3-trans-enoyl CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-docosenoic acid. It is a trans-2-enoyl-CoA, a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-docosenoyl-CoA(4-).
The molecule <smiles>[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1C[NH+]1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> is an organic cation that is the conjugate acid of lurasidone. It is a conjugate acid of lurasidone. It is also related to or classified as organic cation.
The molecule <smiles>CCCC\C=C/CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z)-myristoleic acid. Its functional parent is myristoleic acid. It is a conjugate acid of (9Z)-myristoleoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>C[As](=O)(C)O</smiles> is the organoarsenic compound that is arsenic acid substituted on the central arsenic atom with two methyl groups. It has a role as a xenobiotic metabolite. It derives from an arsinic acid. It is a conjugate acid of a dimethylarsinate.
The molecule <smiles>CCCCS(=O)(=O)[O-]</smiles> is an alkanesulfonate in which the alkyl group directly linked to the sulfonate functionality is butyl. It is a conjugate base of a butane-1-sulfonic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 16. It is a 3-hydroxy steroid and a 16beta-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>CC[C@H]1OC(O[C@@H]1C)C(C)C</smiles> is rel-(2R/S,4R,5R)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)OS(=O)(=O)O)O</smiles> is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.
The molecule <smiles>Cl.[H][C@@]12[C@H]3CC[C@H](C3)[C@]1([H])C(=O)N(C[C@@H]1CCCC[C@H]1CN1CCN(CC1)c1nsc3ccccc13)C2=O</smiles> is A hydrochloride obtained by reaction of lurasidone with one equivalent of hydrochloric acid. An atypical antipsychotic agent used for the treatment of schizophrenia. It has the role of adrenergic antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of second generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H](NC(=O)[C@@H](O)CCNC(=O)CC[C@H]([NH3+])C([O-])=O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is A primary ammonium ion obtained by protonation of the four amino groups and deprotonation of the carboxy group of gamma-L-glutamylbutirosin B; major species at pH 7.3. Its functional parent is neamine(4+). It is a conjugate acid of gamma-L-glutamylbutirosin B. It is also related to or classified as primary ammonium ion .
The molecule <smiles>CC(C)[C@@H]1CC=C2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)C</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is a diol and a pentacyclic triterpenoid.
The molecule <smiles>C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2</smiles> is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.
The molecule <smiles>O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> is Negletein. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)OO)OO</smiles> is a docosanoid that is (8E,10Z,13Z,15E,19Z)-docosapentaenooic acid carrying two hydroperoxy substituents at positions 7 and 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is a docosanoid, a hydroperoxy fatty acid, a lipid hydroperoxide and a long-chain fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of an (8E,10Z,13Z,15E,19Z)-7,17-bis(hydroperoxy)docosapentaenoate.
The molecule <smiles>CC([NH3+])C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of alanine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C(O)[C@H](N)CCC(=O)N</smiles> is the D-enantiomer of glutamine. It has the role of mouse metabolite. It is a conjugate acid of D-glutaminate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as glutamine .
The molecule <smiles>CC[C@@H]1OC(O[C@H]1C)C(C)C</smiles> is rel-(2R/S,4S,5S)-4-ethyl-5-methyl-2-(1-methylethyl)-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>[NH3+][C@@H](C([O-])=O)c1ccccc1</smiles> is A D-alpha-amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of D-alpha-phenylglycine; major species at pH 7.3. It is also related to or classified as D-alpha-amino acid zwitterion .
The molecule <smiles>C(CS(=O)(=O)O)N</smiles> is an amino sulfonic acid that is the 2-amino derivative of ethanesulfonic acid. It is a naturally occurring amino acid derived from methionine and cysteine metabolism. An abundant component of fish- and meat-based foods, it has been used as an oral supplement in the treatment of disorders such as cystic fibrosis and hypertension. It has a role as a human metabolite, an antioxidant, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a glycine receptor agonist, a nutrient and a radical scavenger. It is a conjugate acid of a 2-aminoethanesulfonate. It is a tautomer of a taurine zwitterion.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C([O-])=O</smiles> is A UDP-N-acetyl-D-mannosaminouronate(3-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-N-acetyl-D-mannosaminouronate(3-) .
The molecule <smiles>[NH3+]CC[C@H](O)C(=O)N[C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]2[NH3+])[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)[C@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups of butirosin B; major species at pH 7.3. Its functional parent is neamine(4+). It is a conjugate acid of butirosin B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3 It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside.
The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O)O)[O-]</smiles> is the conjugate base of cis-caffeic acid; major species at pH 7.3. It is a conjugate base of a cis-caffeic acid.
The molecule <smiles>CC[C@@H]1OC(C)(CC)O[C@H]1C</smiles> is trans-(2R/S)-2,4-diethyl-2,5-dimethyl-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>[H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C</smiles> is an cannabinoid that is cyclohexene which is substituted by a methyl group at position 1, a 2,6-dihydroxy-4-pentylphenyl group at position 3, and a prop-1-en-2-yl group at position 4. It has the role of antimicrobial agent. It has the role of plant metabolite. It is also related to or classified as resorcinols, phytocannabinoid, olefinic compound.
The molecule <smiles>CSCC[C@@H](N)C(O)=O</smiles> is an optically active form of methionine having D-configuration. It is a conjugate acid of D-methioninate. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as methionine .
The molecule <smiles>[H][C@]12SCC(Sc3nc(cs3)-c3cc[n+](C)cc3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC)\c1nsc(N)n1)C([O-])=O</smiles> is A cephalosporin that is the active metabolite of the prodrug ceftaroline fosamil.  Used for the treatment of adults with acute bacterial skin and skin structure infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of drug metabolite. It is also related to or classified as cephalosporin .  It is also related to or classified as oxime O-ether . It is also related to or classified as iminium betaine, thiadiazoles, 1,3-thiazoles.
The molecule <smiles>[H]C(=O)C(O)CCCCCCCCCCCCCCCC</smiles> is A long-chain aldehyde that is octadecanal in which one of the hydrogens at position 2 is replaced by a hydroxy group. It is also related to or classified as long-chain fatty aldehyde . It is also related to or classified as secondary alcohol .
The molecule <smiles>CC1=CC=C(C=C1)C(C)C</smiles> is a monoterpene that is toluene substituted by an isopropyl group at position 4. It has a role as a plant metabolite, a volatile oil component and a human urinary metabolite. It is a member of toluenes and a monoterpene.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diglyceride where arachidonoyl and oleoyl are the two acyl groups. It derives from an arachidonic acid and an oleic acid.
The molecule <smiles>CCCCCCCC(=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 acyl-CoA(4-) that is the tetraanion of octanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of an octanoyl-CoA.
The molecule <smiles>CCC1OC(CC)(CC)OC1C</smiles> is (4S,5S)/(4R,5R)-2,2,4-triethyl-5-methyl-1,3-dioxolane. It has the role of metabolite. It is also related to or classified as dioxolane.
The molecule <smiles>[NH3+]CCC[C@H]([NH3+])CC([O-])=O</smiles> is conjugate acid of (3S)-3,6-diaminohexanoic acid. It is a conjugate acid of (3S)-3,6-diaminohexanoic acid. It is also related to or classified as amino-acid cation.
The molecule <smiles>C(CCCCCCCCO)CCCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is 19-hydroxynonadecanoic acid which has been dehydrogenated to introduce a trans double bond at the 2-3 position. It is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1</smiles> is an oxindole that is indolin-2-one which is substituted at position 5 by an (ethylsulfonyl)nitrilo group and at position 2 by a methylidene group, which is itself substituted by a phenyl group and a [4-(piperidin-1-ylmethyl)phenyl]amino group. An Aurora B kinase inhibitor, it is used to inhibit chromosome alignment and segregation. It has the role of Aurora kinase inhibitor.  It is also related to or classified as sulfonamide .  It is also related to or classified as enamine . It is also related to or classified as piperidines, oxindoles, tertiary amino compound.
The molecule <smiles>Cc1ncc(CO)c(C)c1O</smiles> is A pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has the role of metabolite. It is also related to or classified as methylpyridines, monohydroxypyridine, hydroxymethylpyridine.
The molecule <smiles>C[C@H]1C[C@@]23[C@@H]4CC[C@@]5(C[C@]4(CC5=C)[C@H]([C@@H]2[C@@]([C@H]1O)(C(=O)O3)C)C(=O)O)O</smiles> is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
The molecule <smiles>C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is daidzein substituted by a 6-O-(carboxyacetyl)-beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a glycosyloxyisoflavone, a malonate ester and a monosaccharide derivative. It derives from a daidzein 7-O-beta-D-glucoside.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is an alditol 1-phosphate that is the 1-O-phospho derivative of mannitol with D-configuration. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is D-mannitol. It is a conjugate acid of D-mannitol 1-phosphate(2-). It is also related to or classified as alditol 1-phosphate, hexitol phosphate.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O</smiles> is an N-acylglycine in which the N-acyl group is specified as indol-3-ylacetyl. It is a N-acylglycine and an indoleacetic acid amide conjugate.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)c(O)c2)c(CO)c3=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A homoflavonoid glycoside that is  ophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from Ophioglossum pedunculosum. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is ophioglonol. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, homoflavonoid glycoside, hydroxy homoflavonoid.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)C(O)=O</smiles> is Formononetin 7-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>Cl[Cu]</smiles> is an inorganic chloride of copper in which the metal is in the +1 oxidation state. It has a role as a molluscicide and an agrochemical. It is an inorganic chloride and a copper molecular entity. It contains a copper(1+).
The molecule <smiles>C1CCC(CC1)Nc1nc(Nc2ccc(cc2)N2CCOCC2)nc2[nH]cnc12</smiles> is A member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has the role of antineoplastic agent. It has the role of cell dedifferentiation agent. It has the role of adenosine A3 receptor antagonist. It has the role of Aurora kinase inhibitor. Its functional parent is 9H-purine-2,6-diamine. It is also related to or classified as purines, morpholines, secondary amino compound, tertiary amino compound.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@H]([NH3+])[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the four free amino groups and deprotonation of the phosphate OH groups of 5''-phosphoribostamycin; major species at pH 7.3. Its functional parent is ribostamycin(4+). It is a conjugate acid of 5''-phosphoribostamycin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton for the carboxy group to the amino group of the L-gamma-glutamyl residue of S-methylglutathione. It is a conjugate acid of a S-methyl glutathione(1-). It is a tautomer of a S-methylglutathione.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)O)O</smiles> is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.. It is an aldehyde, an enone, a macrolide antibiotic, a monosaccharide derivative, a disaccharide derivative and a leucomycin. It derives from a tylactone. It is a conjugate acid of a demethylmacrocin(1+).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)[N+](=O)[O-]</smiles> is a nitrobenzoic acid carrying the nitro substituent at position 2. It derives from a benzoic acid. It is a conjugate acid of a 2-nitrobenzoate.
The molecule <smiles>NCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of ornithine. It is an intermediate metabolite produced in the urea cycle. It has the role of mouse metabolite. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as ornithine .