anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC(=O)C\C(=C/C(O)=O)C(O)=O COC(=O)C\C(=C/C(O)=O)C(O)=O is the 2-(methoxycarbonylmethyl) derivative of fumaric acid. Its functional parent is fumaric acid . It is a conjugate acid of (2E)-2-(methoxycarbonylmethyl)but-2-enedioate(2-) .  It is also related to or classified as fatty acid methyl ester  . It is also related to or classified as methyl ester  . It is also related to or classified as dicarboxylic acid .
The molecule OP(=S)(O)S is a phosphorothioic acid that is the phosphoric acid having two of its oxygen atoms replaced by sulfur atoms. It is a conjugate acid of a dithiophosphate(2-).
The molecule CC(=O)O[C@@H]1CC=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5 is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It derives from a caranine.
The molecule C(=O)([C@@H](NC(=O)CC)CCSC)O C(=O)([C@@H](NC(=O)CC)CCSC)O is an N-acyl-L-alpha-amino acid obtained by formal condensation of the carboxy group of propanoic acid with the amino group of L-methionine. Its functional parent is propionic acid . It is a conjugate acid of N-propanoyl-L-methioninate . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid  . It is also related to or classified as L-methionine derivative .
The molecule O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 O[C@@H]1[C@@H]2OP(O)(=O)OC[C@H]2O[C@H]1n1cnc2c(O)ncnc12 is A 3',5'-cyclic purine nucleotide having hypoxanthine as the nucleobase. It has the role of mammalian metabolite . It has the role of Saccharomyces cerevisiae metabolite . Its functional parent is inosine . It is a conjugate acid of 3',5'-cyclic IMP(1-) .  It is also related to or classified as nucleoside 3',5'-cyclic phosphate  . It is also related to or classified as 3',5'-cyclic purine nucleotide .
The molecule CC(C)OP(=O)([O-])OC(C)C is the conjugate base of diisopropyl hydrogen phosphate; major species at pH 7.3. It is a conjugate base of a diisopropyl hydrogen phosphate.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#20. Its functional parent is oscr#20 . It is a conjugate acid of oscr#20-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule CC1=C(N=C2C(=O)NC(=NC2=N1)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])O[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])O)O)O)O)O is the organophosphate oxoanion and tricarboxylic acid trianion formed from sarcinapterin by loss of a proton from the phospho group and from each of the three carboxy groups; major microspecies present at pH 7.3. It is an organophosphate oxoanion and a tricarboxylic acid trianion. It is a conjugate base of a sarcinapterin.
The molecule CCCC(C)(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)O is an N(2)-acyl-L-glutamine that has 3-hydroxy-3-methylhexanoyl as the N(2)-acyl group. It is a N(2)-acyl-L-glutamine, a primary carboxamide, a tertiary alcohol and a secondary carboxamide. It derives from a 3-hydroxy-3-methylhexanoic acid. It is a conjugate acid of a N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutaminate.
The molecule O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C O1C(C(O)C(O)C(OC(=O)C)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)C is 2'',6''-Di-O-acetylononin. It is also related to or classified as acrovestone  . It is also related to or classified as isoflavonoid .
The molecule C[C@@H]/1C[C@@H]2[C@@H]([C@@H](C[C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)C(=C)C(=O)O2 is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is a germacranolide, a fatty acid ester, an enone and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
The molecule CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4 CN(C[C@H]1[C@@H]([C@H](N1C(=O)C2=CC=CC=C2)CO)C3=CC=CC=C3)C(=O)C4CCC4 is N-[[(2R,3S,4S)-1-benzoyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-methylcyclobutanecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC is a phosphatidylcholine 40:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It derives from an oleic acid and an all-cis-docosa-7,10,13,16-tetraenoic acid.
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-] [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCC(=O)[O-] is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#20, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion .
The molecule C[C@@H](CC[C@H](C(=O)[O-])[NH3+])[NH3+] is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino groups of (2R,5S)-2,5-diaminohexanoic acid; major species at pH 7.3. It is a conjugate acid of a (2R,5S)-2,5-diaminohexanoic acid.
The molecule C1=CC2=C(C(=C1)O)C(=CN2)C[C@@H](C(=O)O)N is an optically active form of 4-hydroxytryptophan having L-configuration. It is a 4-hydroxytryptophan, a L-tryptophan derivative and a non-proteinogenic L-alpha-amino acid.
The molecule OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@H](O)[C@H](O)[C@H]1O is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of lactose 6-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C[C@@H](O)[C@H](O)CC(=O)C([O-])=O C[C@@H](O)[C@H](O)CC(=O)C([O-])=O is A carbohydrate acid anion and conjugate base of 2-dehydro-3-deoxy-D-fuconic acid, formed by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion .
The molecule O(C(=O)C(N)CCCN)C(=O)N O(C(=O)C(N)CCCN)C(=O)N is Carbamoyl (2R)-2,5-diaminopentanoate. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3 is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C([C@H]([C@H]([C@@H]([C@H](C=O)O)[NH3+])O)O)O is a primary ammonium ion resulting from the protonation of the amino group of aldehydo-D-kanosamine(1+). It is a primary ammonium ion and an organic cation. It is a conjugate acid of an aldehydo-D-kanosamine.
The molecule CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O CCCCCCCCCC[C@H](C([O-])=O)[C@@](O)(CC([O-])=O)C([O-])=O is tricarboxylate anion of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid. It is also related to or classified as tricarboxylic acid trianion .
The molecule C(=O)([C@@H](NC(=O)CC)CCSC)[O-] C(=O)([C@@H](NC(=O)CC)CCSC)[O-] is an N-(fatty acyl)-L-alpha-amino acid anion that is the conjugate base of N-propanoyl-L-methionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-methionine(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  .
The molecule C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H](CO)C(=O)O)CO)O)O)O)O)O)O is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue attached at position 2 via a glycosidic linkage. It has a role as a bacterial metabolite and a marine metabolite. It is a glycoside, a disaccharide derivative and a 3-hydroxy carboxylic acid. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannosyl-(1->2)-alpha-D-glucosyl]-D-glycerate.
The molecule CCCCOC(C)OCC is a diether that is butane substituted by a 1-ethoxyethoxy group at position 1. It has a role as a metabolite.
The molecule OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O OC(C(O)CC)CC=CCC=CCCCCCCCC(O)=O is 15,16-Dihydroxyoctadeca-9,12-dienoic acid. It is also related to or classified as octadecadienoic acid , dihydroxy monocarboxylic acid .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#1-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC1=CC(=CC=C1)OCC(CNCCC2=CC(=C(C=C2)OC)OC)O is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydroxy group is substituted by 3-methylphenyl and one of the hydrogens attached to the nitrogen is substituted by 2-(3,4-dimethoxyphenyl)ethyl. A beta1 adrenoceptor antagonist, it has been shown to be as effective as other beta-blockers for the treatment of angina pectoris and hypertension. It has a role as a beta-adrenergic antagonist, a calcium channel blocker, an antihypertensive agent and an anti-arrhythmia drug.
The molecule Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl Oc1ccc(cc1)C(c1ccc(O)cc1)C(Cl)(Cl)Cl is 1,1,1-trichloro-2,2-bis(4-hydroxyphenyl)ethane. Its functional parent is 1,1,1-trichloro-2,2-diphenylethane . It is also related to or classified as bisphenol .
The molecule Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP([O-])([O-])=O)c(=O)n1 is A organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of cytidine 2'-phosphate. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as ribonucleoside 2'-monophosphate(2-)  . It is also related to or classified as organophosphate oxoanion .
The molecule [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C [H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)C3=[N+]1[Co--]14N5C(=CC6=[N+]1C(C[C@@]1(C)C(C)=C(CCC(O)=O)C(C3C)=[N+]41)=C(CCC(O)=O)[C@]6(C)CC(O)=O)[C@@H](CCC(O)=O)[C@](C)(CC(O)=O)[C@]25C is A cobalt corrinoid that is precorrin-7 in which the four pyrrole-type nitrogens are bound to a central cobalt atom. It is a conjugate acid of cobalt-precorrin-7(7-) . It is also related to or classified as cobalt corrinoid .
The molecule C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O C(CCCCCCCC[C@@H](CCCCCCCC)O)([O-])=O is A hydroxy monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of (R)-10-hydroxyoctadecanoic acid. Its functional parent is octadecanoate . It is also related to or classified as 10-hydroxyoctadecanoate  . It is also related to or classified as hydroxy saturated fatty acid anion , hydroxy monocarboxylic acid anion .
The molecule CC(C)CC(=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 isovaleryl-CoA arising from deprotonation of phosphate and diphosphate functions. It has a role as a human metabolite. It is a conjugate base of an isovaleryl-CoA.
The molecule O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@]([C@H](O)C=C28)(C(O)(C)C)[H])[H])C is Janthitrem E. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O is A choloyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxocholan-24-oic acid. Its functional parent is 3-oxo-5beta-cholanic acid . It is a conjugate acid of 3-oxocholan-24-oyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .
The molecule C[C@@H]1CC[C@H]2[C@H](C1)C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C is a hydroxy monocarboxylic acid anion that is the conjugate base of dihydromonacolin L acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a dihydromonacolin L acid.
The molecule CC[C@@](C)(O)C(=O)C(O)=O CC[C@@](C)(O)C(=O)C(O)=O is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of (R)-3-hydroxy-3-methyl-2-oxopentanoate . It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoic acid  .
The molecule C1=CC(=CC=C1C(=O)NCC(=O)[O-])N.[Na+] is an organic sodium salt that is the monosodium salt of p-aminohippuric acid. It has a role as a diagnostic agent. It contains a p-aminohippurate.
The molecule C1=CC2=C(C=C1)C(CCN3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C C1=CC2=C(C=C1)C(CCN3C=C(C=CC3)CC)=C(N2)C(C(OC)=O)=C is A member of the class of indoles that is methyl 2-(1H-indol-2-yl)prop-2-enoate in which the indole moiety has been substituted at position 3 by a 2-(5-ethylpyridin-1(2H)-yl)ethyl group. An intermediate in the biosynthesis of aspidosperma and iboga alkaloids.  It is also related to or classified as methyl ester  .  It is also related to or classified as enamine  . It is also related to or classified as dihydropyridine  . It is also related to or classified as indoles , alkaloid ester , terpenoid indole alkaloid .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#1. Its functional parent is oscr#1 . It is a conjugate acid of oscr#1-CoA(4-) . It is also related to or classified as acyl-CoA  .
The molecule C1=CC(=CC=C1O)F is a fluorophenol that is phenol in which the hydrogen para- to the hydroxy group has been replaced by a fluorine. It is a fluorophenol and a member of monofluorobenzenes.
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(=CCC(CO)C(=C)C)C is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a fragrance, a pheromone and a plant metabolite. It is a monoterpenoid and a primary alcohol.
The molecule [H][Si]([H])([H])[H] [H][Si]([H])([H])[H] is the simplest silane, consisting of a single silicon atom carrying four hydrogens. It is also related to or classified as silanes  . It is also related to or classified as mononuclear parent hydride .
The molecule COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O is A malonate ester resulting from the formal condensation of the 6-hydroxy group of trans-rhaponticin with the carboxy group of malonic acid. Its functional parent is trans-rhaponticin . It is a conjugate acid of 6-O-malonyl-trans-rhaponticin(1-) . It is also related to or classified as monomethoxybenzene , polyphenol , stilbenoid , malonate ester , O-acyl carbohydrate , monosaccharide derivative .
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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=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)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CCC(C[C@]7(CC[C@@]56[H])[H])=O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxolithocholoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-oxo bile acid CoA thioester(4-)  . It is also related to or classified as steroidal acyl-CoA(4-)  .
The molecule CCCCC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCC(=O)[O-])OO is a hydroperoxyicosatrienoate that is the conjugate base of (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroperoxyicosatrienoate and a long-chain fatty acid anion. It derives from an all-cis-icosa-8,11,14-trienoate. It is a conjugate base of an (8R,9E,11Z,14Z)-8-hydroperoxyicosatrienoic acid.
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O is a ceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of (4E,14Z)-sphinga-4,14-dienine. It has a role as a Papio hamadryas metabolite. It derives from a docosanoic acid.
The molecule O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C is A glycosylglucose that is alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as glycoside  . It is also related to or classified as glycosylglucose .
The molecule [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O [C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCC\C=C\C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#19-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-)  .
The molecule CC1=CC[C@@H]2[C@@]([C@H]1COP(=O)([O-])OP(=O)([O-])[O-])(CCCC2(C)C)C is trianion of drimenol diphosphate; major species at pH 7.3. It is a member of octahydronaphthalenes, a sesquiterpenoid and an organophosphate oxoanion. It derives from a drimenol.
The molecule CCCCOC(C)=O CCCCOC(C)=O is the acetate ester of butanol. It has the role of metabolite . Its functional parent is butan-1-ol . It is also related to or classified as acetate ester  .
The molecule CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1 CS(=O)(=O)NC1=CC([C@@H](O)C[NH3+])=C(F)C=C1 is A primary ammonium ion that is the conjugate acid of garomefrine, obtained from the protonation of the primary amino group. Major microspecies at pH 7.3. It is a conjugate acid of garomefrine . It is also related to or classified as primary ammonium ion  .
The molecule O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C is an alpha-L-Fucp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-glucose . Its functional parent is alpha-L-fucose . It is also related to or classified as alpha-L-Fucp-(1->6)-D-Glcp  .
The molecule C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1 C[NH+](Cc1cc(Br)cc(Br)c1N)C1CCCCC1 is an ammonium ion resulting from the protonation of the tertiary amino group of bromhexine. It is the major species at pH 7.3. It is a conjugate acid of bromhexine . It is also related to or classified as ammonium ion derivative .
The molecule CC(C1=CC=CC=C1)(C(CC2=CC=C(C=C2)Cl)N3C=NC=N3)O is a member of the class of triazoles that is butan-2-ol which is substituted at positions 2, 3, and 4 by phenyl, 1H-1,2,4-triazol-1-yl and p-chlorophenyl groups, respectively. An inhibitor of brassinosteroid biosynthesis. It has a role as a brassinosteroid biosynthesis inhibitor. It is a member of triazoles, a tertiary alcohol and a member of monochlorobenzenes.
The molecule O1C(C(O)C(OC(=O)C)C(OC(=O)C)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO O1C(C(O)C(OC(=O)C)C(OC(=O)C)C1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)CO is 2'',3''-Diacetylcosmosiin. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule [H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO [H][C@]1(CCN1C(=O)[C@H](NCC(=O)OCC)C1CCCCC1)C(=O)NCc1ccc(cc1)C(N)=NO is A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted to the corresponding ethyl ester and in which the amidine group has been converted into the corresponding amidoxime. A prodrug for melagatran, ximelagatran was the first orally available direct thrombin inhibitor to be brought to market as an anticoagulant, but was withdrawn in 2006 following reports of it causing liver damage. It has the role of anticoagulant . It has the role of prodrug . It has the role of serine protease inhibitor . It has the role of EC 3.4.21.5 (thrombin) inhibitor . Its functional parent is melagatran . It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as ethyl ester  .    It is also related to or classified as carboxamide  . It is also related to or classified as azetidines , secondary amino compound , amidoxime .
The molecule [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12 [H][C@]1(C[C@@]2([H])[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2cc(O)c(O)cc12 is an organic cation that is the conjugate acid of deacetylipecoside, arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of deacetylipecoside . It is also related to or classified as organic cation .
The molecule [C@H]1([C@H](C([C@H]([C@@H](C1O)O)OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])O is an inositol phosphate oxoanion obtained by deprotonation of the phospho groups of 1D-myo-inositol 1,3-biphosphate; major species at pH 7.3. It is a conjugate base of a myo-inositol 1,3-bisphosphate.