mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=12[N+]3=C(C=C4N5C(=CC6=[N+]7C(=CC=8N(C(C1)=C(C8CCC(O)=O)C)[Fe-2]537)C(=C6C)CCC(=O)O)[C@H]([C@@]4(CC(=O)O)C)CCC(O)=O)[C@H]([C@@]2(CC(O)=O)C)CCC(O)=O</smiles> is A heme that consists of sirohaem lacking the two carboxy groups at positions 12 and 18. It has the role of bacterial metabolite. It is a conjugate acid of 12,18-didecarboxysiroheme(6-). It is also related to or classified as heme .
The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@H](C)C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)[C@@H]3OC(C)=O</smiles> is trigoheterin B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C([O-])=O)[C@]1([H])[C@@]3(C)[C@@H](O)CC[C@@]21OC3=O</smiles> is conjugate base of gibberellin A1. It has the role of human metabolite. It is also related to or classified as gibberellin carboxylic acid anion.
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4</smiles> is a member of the class of butan-4-olides carrying 3,4,5-trimethoxybenzyl and (1,3-benzodioxol-5-yl)methyl substituents at positions 3 and 4 respectively. It has a role as a plant metabolite. It is a lignan, a butan-4-olide, a member of methoxybenzenes and a member of benzodioxoles.
The molecule <smiles>[Cl-].CC([NH3+])COc1c(C)cccc1C</smiles> is A hydrochloride composed of equimolar amounts of mexiletine and hydrogen chloride. It has the role of anti-arrhythmia drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CC1=C2C(=C(NC2=CC=C1)C(=O)O)C</smiles> is a member of the class of indolecarboxylic acids that is indole-2-carboxylic acid carrying two methyl substituents at positions 3 and 4. It is a conjugate acid of a 3,4-dimethylindole-2-carboxylate.
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy-long-chain fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid. The major species at pH 7.3. It is an (omega-1)-hydroxy-long-chain fatty acid anion and a hydroxy monounsaturated fatty acid anion. It derives from an oleate. It is a conjugate base of a (9Z)-17-hydroxyoctadec-9-enoic acid.
The molecule <smiles>[H][C@@]12[C@H](OC(C)=O)[C@@]3(C)O[C@]4([C@@H](OC(=O)c5ccccc5)[C@@](C)(C[C@@]4([H])[C@@]1(O)[C@H](C)[C@H](OC(=O)c1ccccc1)[C@](OC(C)=O)([C@@H]2OC(C)=O)C(C)=C)OC(C)=O)[C@@H]3OC(C)=O</smiles> is trigoheterin A, (rel)-. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A GDP-mannose in which the mannose fragment has D-configuration. It is a conjugate acid of GDP-D-mannose(2-). It is also related to or classified as GDP-mannose.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A long-chain fatty acid that is a C20, polyunsaturated fatty acid having four (Z)-double bonds at positions 5, 8, 11 and 14. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It has the role of Daphnia galeata metabolite. It is a conjugate acid of arachidonate.  It is also related to or classified as icosa-5,8,11,14-tetraenoic acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as omega-6 fatty acid.
The molecule <smiles>C[C@@H](C(=O)[O-])OP(=O)([O-])[O-]</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the carboxylic acid and phosphate groups of 2-phospho-L-lactic acid; major species at pH 7.3. It is a conjugate base of a 2-phospho-L-lactic acid.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is mauritine A. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\CO)\C)\C)=C(C)C(CC1)O</smiles> is A retinoid that consists of all-trans-retinol having a hydroxy substituent at position 4 on the cyclohexenyl ring. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. Its functional parent is all-trans-retinol. It is also related to or classified as diol . It is also related to or classified as retinoid .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC[C@H](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)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 (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontapentaenoyl-CoA(4-).
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(C)N(C)C=O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline C. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>Cl[H].CN(CCCN1c2ccccc2CCc2ccccc12)CC(=O)c1ccc(Cl)cc1</smiles> is lofepramine hydrochloride. It has the role of antidepressant. It is also related to or classified as hydrochloride.
The molecule <smiles>Oc1ccc(cc1O)-c1cc(=O)c2c(O)cc([O-])cc2o1</smiles> is A flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>O=C1N2[C@](OC)(CCC2)CC1</smiles> is Pyrrolam B. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C</smiles> is any benzoquinone derived from 2,3-dimethoxy-5-methylbenzoquinone; one of a group of naturally occurring homologues. The redox-active quinoid moiety usually carries a polyprenoid side chain at position 6, the number of isoprenoid units in which is species-specific. Ubiquinones are involved in the control of mitochondrial electron transport, and are also potent anti-oxidants. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a prenylquinone and a member of 1,4-benzoquinones. It derives from a 2,3-dihydroxy-5-methyl-1,4-benzoquinone.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Mauritine A N-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as cyclic peptide.
The molecule <smiles>N1C(C(CCNC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)C2=C1C=CC(O)=C2)=O</smiles> is A fatty amide obtained by formal condensation of the carboxy group of arachidonic acid with the amino group of 2-oxoserotonin. It has the role of human metabolite. Its functional parent is arachidonic acid. Its functional parent is serotonin.  It is also related to or classified as phenols . It is also related to or classified as fatty amide, oxindoles, hydroxyindoles.
The molecule <smiles>CC1=C(C(=CC(=C1OC)OC)OC)C#CC(=C)C</smiles> is a methoxybenzene that is 1,2,5-trimethoxy-3-methylbenzene substituted by a 3-methylbut-3-en-1-yn-1-yl group at position 4. It is isolated from Antrodia camphorata and exhibits anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)[N+](C)(C)[O-])C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Epimauritine A N-oxide. It has the role of metabolite. It is also related to or classified as tertiary amine oxide . It is also related to or classified as cyclic peptide.
The molecule <smiles>[C@@H]12[C@@H](O1)[C@H]3[N+](C)([C@@H]2C[C@H](C3)OC(=O)[C@@H](C4=CC=CC=C4)CO)CCCC.[Br-]</smiles> is an organic bromide salt of butylscopolamine. It is an antispasmodic drug which can relieve painful stomach cramps (including those linked with irritable bowel syndrome), bladder and menstrual cramps. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as quaternary ammonium salt, organic bromide salt.
The molecule <smiles>O=C1C2=C(O)C3=C([C@H](C(=O)OC)[C@@](O)(CC)C[C@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is (7R,9R,10S)-Aklavinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@H]([C@@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)O)NC(=O)C)O)O)CO)CO)O)CO)O)O</smiles> is a branched amino oligosaccharide (tetradecasaccharide) consisting of a linear trisaccharide unit of beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-D-glucosamine residues, connected by (1->3) linkages, to the beta-D-mannose residue of which are linked (1->3) and (1->6) alpha-D-mannose residues, the one at O-2 being substituted at O-2 by an N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide unit and the one at O-6 being substituted also at both O-2 and O-6 by N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl trisaccharide units.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)[C@@H](C)N(C)C)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Epimauritine A. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>[H][C@@]1(OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an ADP-glycero-D-manno-heptose having L-glycero-configuration at the 6-position of the heptose portion. It has the role of Escherichia coli metabolite. It is a conjugate acid of ADP-L-glycero-D-manno-heptose(2-). It is also related to or classified as ADP-glycero-D-manno-heptose.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide formed from L-tryptophan and L-serine residues. It has a role as a metabolite. It derives from a L-tryptophan and a L-serine.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@H](C(C)C)N3CN(C)[C@@H](C)C3=O)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline B. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCCCC(=O)O</smiles> is a docosadienoic acid having two cis-double bonds at position 13 and 16 respectively. It has a role as a metabolite. It is a conjugate acid of a (13Z,16Z)-docosadienoate.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of nine deoxyadenosine, eight thymidine, two deoxycytidine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-A-A-A-A-T-C-C-T-T-T-T-T-G-G-A-T-T-A-A-A. Synthetic model oligodeoxyribonucleotide ligand.
The molecule <smiles>[H][C@]12CCN(C(=O)[C@@H](NC(=O)C(\C)=N/O)C(C)C)[C@]1([H])C(=O)N[C@@H](Cc1ccccc1)C(=O)N\C=C/c1ccc(O2)cc1</smiles> is Apetaline A. It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>C=CCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxybut-3-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CCC(=C)[C@@H](CC\C(C)=C\C[C@@H](OC(C)=O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside I. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has the role of human metabolite. It has the role of fundamental metabolite. It is a conjugate acid of ADP(3-). It is a conjugate acid of ADP(2-). It is also related to or classified as purine ribonucleoside 5'-diphosphate, adenosine 5'-phosphate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the phosphate OH groups of dTDP-6-deoxy-L-talose; major species at pH 7.3. It is a conjugate base of a dTDP-6-deoxy-L-talose.
The molecule <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C</smiles> is pouogenin E. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H]C(=O)OCCC(C)C</smiles> is the formate ester of isoamylol. Its functional parent is isoamylol. It is also related to or classified as formate ester.
The molecule <smiles>C[C@@]12CCCC([C@H]1CCC(=C)[C@H]2CC[C@@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as a metabolite. It is a tertiary alcohol and a labdane diterpenoid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)CO)O)O</smiles> is an amino disaccharide consisting of beta-D-galactopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residuces linked in sequence by a (1->2) glycosidic bond. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-glucosamine and a beta-D-galactose.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)C(=O)C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)C1(C)C</smiles> is pouoside H. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC[NH3+]</smiles> is an ammonium ion resulting from the protonation of the nitrogen of ethylamine. The conjugate acid of ethylamine; major species at pH 7.3. It is a conjugate acid of ethylamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as an antioxidant, an antileishmanial agent, an EC 1.1.1.184 [carbonyl reductase (NADPH)] inhibitor, an EC 1.1.1.21 (aldehyde reductase) inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite. It is a monosaccharide derivative, a tetrahydroxyflavone, an alpha-L-rhamnoside and a quercetin O-glycoside. It is a conjugate acid of a quercitrin-7-olate.
The molecule <smiles>CC(=O)O[C@@H](C[C@@H]1[C@@](C)(O)C=CC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> is pouogenin D. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@]1(O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A UDP-D-galactofuranose(2-) in which the anomeric centre of the galactofuranose moiety has alpha-configuration. It is also related to or classified as UDP-D-galactofuranose(2-) .
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 3beta has been replaced by a hydroxy group. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2[C@@](C)(O)C=CC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside G. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acyl-L-phenylalanine, a N-acetyl-L-amino acid and a N-acetylphenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C)C(=O)O</smiles> is a bile acid that is 24-dinor-5beta-cholan-22-oic acid bearing three hydroxy substituents at positions 3alpha, 7alpha and 12alpha. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a bile acid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid.
The molecule <smiles>CC(=O)O[C@@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)C(\C)=C\[C@H](O)C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O</smiles> is pouogenin C. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](CCCC(=O)[O-])O)O)O</smiles> is a hydroxy fatty acid anion obtained by deprotonation of the carboxy function of lipoxin A4: major species at pH 7.3. It is a hydroxy fatty acid anion and a lipoxin anion. It is a conjugate base of a lipoxin A4.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of 3-oxododecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a 3-oxododecanedioyl-CoA.
The molecule <smiles>CC(=O)O[C@H](C\C=C(/C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]1(C)OC(C)=O)\C=C(/C)[C@H](C[C@@H]1C(C)=CCC(=O)C1(C)C)OC(C)=O</smiles> is pouogenin B. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3, 5 and 7 and two isoprenyl groups at positions 2 and 8 respectively. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of xanthones.
The molecule <smiles>CC(=O)O[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]1C(C)=CCC(=O)C1(C)C</smiles> is pouogenin A. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>COc1cc(\C=C\CO)cc(O)c1O</smiles> is A 5-hydroxyconiferyl alcohol in which the double bond has E geochemistry. Its functional parent is (E)-cinnamyl alcohol. It is also related to or classified as 5-hydroxyconiferyl alcohol .
The molecule <smiles>C1(C)(C)CC=CC(=C1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C</smiles> is A monocarboxylic acid anion derived from 3,4-desaturation of beta-ionone ring of all-trans-retinoate; major species at pH 7.3. It has the role of human xenobiotic metabolite. Its functional parent is all-trans-retinoate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCC</smiles> is a 2,3-diacyl-sn-glycerol in which both acyl groups are specified as myristoyl (tetradecanoyl). It is a 2,3-diacyl-sn-glycerol and a tetradecanoate ester.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@@H](O)C[C@@H]2C(C)=CCC(=O)C2(C)C)C1(C)C</smiles> is pouoside F. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(=O)CSCCS([O-])(=O)=O</smiles> is conjugate base of 2-oxopropyl-coenzyme M arising from deprotonation of the sulfonate function. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of tryptophanium. It has a role as an animal metabolite and a plant metabolite. It is a conjugate acid of a L-tryptophan. It is an enantiomer of a D-tryptophanium.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)C(=O)O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and D-glucopyranuronic acid residues joined in sequence by a (1->2) glycosidic bond. It derives from a D-glucopyranuronic acid and a beta-D-xylose.
The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C)C(=O)OC2=CC=CC(=C2)[N+](C)(C)C</smiles> is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is a quaternary ammonium ion and a carbamate ester.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@](C)(OC(C)=O)[C@@H](CC\C(C)=C\C[C@@H](O)\C=C(/C)[C@H](C[C@@H]2C(C)=CCC(=O)C2(C)C)OC(C)=O)C1(C)C</smiles> is pouoside B. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>OC([C@H](CCS(O)(=O)=O)N)=O</smiles> is A homocysteic acid with L-configuration. It has the role of NMDA receptor agonist. It is also related to or classified as homocysteic acid .