anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC([NH3+])C(O)=O CC([NH3+])C(O)=O is an alpha-amino-acid cation that is the conjugate acid of alanine. It has the role of metabolite . It is a conjugate acid of alanine . It is also related to or classified as alpha-amino-acid cation .
The molecule OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO is the D-enantiomer of mannitol. It has the role of compatible osmolytes . It has the role of metabolite . It has the role of antiglaucoma drug . It has the role of osmotic diuretic . It has the role of sweetening agent . It has the role of allergen . It has the role of hapten . It has the role of Escherichia coli metabolite . It has the role of food anticaking agent . It has the role of food stabiliser . It has the role of food humectant . It has the role of food thickening agent . It has the role of food bulking agent . It is also related to or classified as mannitol  .
The molecule 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 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 is A UDP-N-acetyl-D-mannosaminouronate in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of UDP-N-acetyl-alpha-D-mannosaminouronate(3-) . It is also related to or classified as UDP-N-acetyl-D-mannosaminouronic acid  .
The molecule C/C(=N/NC(=O)N)/C1=CC(=CS1)CNC(=O)CCl is a semicarbazone obtained by formal condensation of the keto group of N-[(5-acetyl-3-thienyl)methyl]-2-chloroacetamide with the hydrazino group of semicarbazide. It is a member of thiophenes, a member of ureas, an organochlorine compound, a monocarboxylic acid amide and a semicarbazone. It derives from a chloroacetic acid and a semicarbazide.
The molecule C(=O)(NN)NN 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 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 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 is Aintennol F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule CCC[C@@H](C)CCCO CCC[C@@H](C)CCCO is (R)-4-methyl-1-heptanol. It has the role of metabolite . It is also related to or classified as aliphatic alcohol  .
The molecule 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 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 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 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 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 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 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 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 is a teicoplanin A2 that has decanoyl as the variable N-acyl group. It has a role as a bacterial metabolite.
The molecule 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 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 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 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O 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 CC[C@@H]1OC(CC(C)C)O[C@H]1C CC[C@@H]1OC(CC(C)C)O[C@H]1C 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 [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 [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 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 [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 [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 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 CCCCCCCC/C=C\\CCCCCCCC(=O)OCC 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 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 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 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1 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 CCC(C)C1O[C@@H](C)[C@H](CC)O1 CCC(C)C1O[C@@H](C)[C@H](CC)O1 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 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 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 [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 [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 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 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 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 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 C[As](=O)(C)O 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 CCCCS(=O)(=O)[O-] 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 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2)O)CCC4=C3C=CC(=C4)O 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 CC[C@H]1OC(O[C@@H]1C)C(C)C CC[C@H]1OC(O[C@@H]1C)C(C)C 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 C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)O)O)OS(=O)(=O)O)O is a monosaccharide sulfate that is D-galactose carrying a single sulfo substituent at position 4. It derives from a D-galactopyranose.
The molecule 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 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 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 [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 [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 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 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 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 C[C@@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 is a razoxane. It has a role as a chelator, an antineoplastic agent, a cardiovascular drug and an immunosuppressive agent.
The molecule O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3 O1C=2C(=C(O)C(O)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3 is Negletein. It is also related to or classified as ether  . It is also related to or classified as flavonoids .
The molecule CC/C=C\\CC(/C=C/C=C\\C/C=C\\C=C\\C(CCCCCC(=O)O)OO)OO 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 CC([NH3+])C([O-])=O CC([NH3+])C([O-])=O 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 O=C(O)[C@H](N)CCC(=O)N O=C(O)[C@H](N)CCC(=O)N 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 CC[C@@H]1OC(O[C@H]1C)C(C)C CC[C@@H]1OC(O[C@H]1C)C(C)C 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 [NH3+][C@@H](C([O-])=O)c1ccccc1 [NH3+][C@@H](C([O-])=O)c1ccccc1 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 C(CS(=O)(=O)O)N 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 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 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 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 [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 [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 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 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 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 C1=CC(=C(C=C1/C=C\\C(=O)O)O)[O-] 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 CC[C@@H]1OC(C)(CC)O[C@H]1C CC[C@@H]1OC(C)(CC)O[C@H]1C 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 [H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C [H][C@]1(CCC(C)=C[C@H]1C1=C(O)C=C(CCCCC)C=C1O)C(C)=C 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 CSCC[C@@H](N)C(O)=O CSCC[C@@H](N)C(O)=O 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 [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 [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 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 [H]C(=O)C(O)CCCCCCCCCCCCCCCC [H]C(=O)C(O)CCCCCCCCCCCCCCCC 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 CC1=CC=C(C=C1)C(C)C 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 CCCCCCCC/C=C\\CCCCCCCC(=O)OC(CO)COC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC 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 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 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 CCC1OC(CC)(CC)OC1C CCC1OC(CC)(CC)OC1C 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 [NH3+]CCC[C@H]([NH3+])CC([O-])=O [NH3+]CCC[C@H]([NH3+])CC([O-])=O 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 C(CCCCCCCCO)CCCCCCC/C=C/C(=O)O 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 CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 CCS(=O)(=O)Nc1ccc2NC(=O)\C(c2c1)=C(/Nc1ccc(CN2CCCCC2)cc1)c1ccccc1 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 Cc1ncc(CO)c(C)c1O Cc1ncc(CO)c(C)c1O 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 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 is an alkyl-gibberellin that is gibberellin A1 carrying an extra methyl substituent at position 2beta (3beta using gibbane skeletal numbering).
The molecule 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 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 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O 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 C1=CC=C2C(=C1)C(=CN2)CC(=O)NCC(=O)O 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 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 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 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 .