mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)C(C)C)[C@H](OC\C=C/C=C/C=C/CCC)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O</smiles> is Euphorbia substance SPr 5. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CN1Cc2c3OCOc3cc(O)c2-c2ccc3cc4OCOc4cc3c12</smiles> is A benzophenanthridine alkaloid comprising dihydrosanguinarine carrying a hydroxy substituent at the 10-position. It is also related to or classified as benzophenanthridine alkaloid.
The molecule <smiles>C(CCN)CC(C(F)F)(C(=O)O)N</smiles> is a fluoroamino acid that is lysine with a difluoromethyl group at position 2. It has a role as a metabolite. It derives from a lysine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCCCCCCCCCC(O)=O</smiles> is A 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. Its functional parent is decanoic acid. It is a conjugate acid of 10-hydroxycaprate. It is also related to or classified as omega-hydroxy-medium-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>O(C1=C(C(O)=C(C(O)=C1)CO)C)C</smiles> is 2-(hydroxymethyl)-5-methoxy-4-methylbenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)C(=O)O)O)O)O)O</smiles> is a ketogluconic acid that is L-gluconic acid in which the hydroxy group at position 2 has been oxidized to a keto group. It has a role as a human metabolite. It is an enantiomer of an iduronic acid.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(C)=O</smiles> is Euphorprolitherin B. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C1=C(C=NC=C1N)C(=O)O</smiles> is an aminonicotinic acid in which the amino group is situated at position 5 of the pyridine ring. It has a role as a metabolite. It is an aromatic amine, an aminopyridine and an aminonicotinic acid. It derives from a nicotinic acid.
The molecule <smiles>CCC(C)C1OC(=O)\C=C\C=C\C=C\C=C\C2OC(CC2O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC(O)\C=C\C1C</smiles> is A macrolide isolated from the reed rhizosphere soil-derived Streptomyces sp. CHQ-64. It has the role of bacterial metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as macrolide .    It is also related to or classified as enoate ester . It is also related to or classified as polyol, monohydroxytetrahydrofuran, polyene.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4R,7R,8S)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C\CCC(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2,3-didehydroadipic acid. Its functional parent is adipoyl-CoA. It is also related to or classified as acyl-CoA .
The molecule <smiles>Oc1cccc(Oc2ccccc2[O-])c1[O-]</smiles> is A phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>C1=CC(=C[C@H]([C@@H]1O)O)C(=O)O</smiles> is a cyclohexadienecarboxylic acid that is cyclohexa-1,5-diene-1-carboxylic acid carrying two hydroxy substituents at positions 3 and 4 (the 3R,4R-stereoisomer). It is a cyclohexadienecarboxylic acid, a cyclohexadienediol and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylate.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)c1ccccc1</smiles> is Proliferin B. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C1=CC(=CC=C1C2=NC(=C(N2)C3=CC=NC=C3)C4=CC=C(C=C4)F)O</smiles> is a member of the class of imidazoles that is 1H-imidazole in which the hydrogens at positions 2, 4, and 5 are replaced by 4-hydroxyphenyl, pyridin-4-yl, and 4-fluorophenyl groups, respectively. It is a widely used inhibitor of mitogen-activated protein kinase (MAPK) alpha and beta. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an apoptosis inducer. It is a member of imidazoles, a member of phenols, a member of pyridines and an organofluorine compound.
The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)O</smiles> is a pentonic acid that is the 2-deoxy derivative of D-ribonic acid. It has a role as a human metabolite. It derives from a D-ribonic acid. It is a conjugate acid of a 2-deoxy-D-ribonate.
The molecule <smiles>CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetylmannosamine having D-configuration. It has the role of bacterial metabolite. It is also related to or classified as N-acyl-D-mannosamine . It is also related to or classified as N-acetyl-D-hexosamine . It is also related to or classified as N-acetylmannosamine.
The molecule <smiles>C[C@H]1[C@H](C[C@@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-beta-L-colitose. It is a conjugate base of a GDP-beta-L-colitose.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@](C)(C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O)OC(=O)C(C)C</smiles> is Proliferin A. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>O1C(/C(/C2C1C3=C(C2)C=CC=C3)=C/OC4OC(C(=C4)C)=O)=O</smiles> is an indenofuran that is (3E)-3,3a,4,8b-tetrahydro-2H-indeno[1,2-b]furan-2-one which is substituted at position 3 by a ({[(4-methyl-5-oxo-2,5-dihydrofuran-2-yl]oxy}methylidene) group. It is also related to or classified as indenofuran, synthetic strigolactone.
The molecule <smiles>CP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphonate OH and three of the four triphosphate OH groups of alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is an organophosphate oxoanion and an organophosphonate oxoanion. It is a conjugate base of an alpha-D-ribose 1-methylphosphonate 5-triphosphate. It is a conjugate acid of an alpha-D-ribose 1-methylphosphonate 5-triphosphate(5-).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OCC4C(=C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+4]</smiles> is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of molybdate-bis(molybdopterin guanine dinucleotide); major species at pH 7.3. It is an organophosphate oxoanion and a Mo-molybdopterin cofactor. It is a conjugate base of a Mo(=O)-bis(molybdopterin guanine dinucleotide).
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@@H]([C@@]13[H])C(C)(C)OC(C)=O)[C@@H]2OC(C)=O</smiles> is Proliferin C. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)O[C@@H]1[C@H]2C3=C(C4=C(C=C3CC[N+]2(C(C5=C1C=CC(=C5OC)OC)O)C)OCO4)O</smiles> is a quaternary ammonium ion that is (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine which carries a hydroxy group at position 8. It derives from a (13S,14R)-1-hydroxy-13-O-acetyl-N-methylcanadine.
The molecule <smiles>O=C(N[C@H](C(O)O)C(C)C)NCCCC(=O)O</smiles> is Gaburedin D. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5S,6R,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(CCCCC)/C(=N\CC(O)=O)/C=O</smiles> is 3-hydroxyoct-1-enoylglycine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)CO)O[C@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)O[C@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)O)O)CO)CO)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino pentasaccharide comprising N-acetyl-alpha-D-galactosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and beta-D-glucose residues linked sequentially (1->3), (1->3), (1->4) and (1->4). It is an amino pentasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1cccnc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> is 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-nicotinoate. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CC1(CC(CO1)C2=CC=C(C=C2)OCCCCCC(=O)O)C</smiles> is a monocarboxylic acid that is caproic (hexanoic) acid substituted at C-6 by a 4-(5,5-dimethyltetrahydrofuran-3-yl)phenoxy group. It is an aromatic ether and a monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cc(O)cc(=O)o1</smiles> is triacetate lactone. It is a conjugate acid of triacetate lactone oxoanion. It is also related to or classified as 2-pyranones.
The molecule <smiles>C[C@H](C[C@@H](C(=O)C(C)(C)O)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](CCC3=C)O)C</smiles> is a hydroxycalciol that is 25-hydroxyvitamin D3 carrying an additional hydroxy group at position 23 (with 23S-configuration) and an oxo group at position 24. An intermediate in the degradation pathway of 25-OH-vitamin D3. It has a role as a human metabolite. It is an oxocalciol, a hydroxycalciol, a member of D3 vitamins, a triol, a secondary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorprolitherin C. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C\\C(=O)O</smiles> is a 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid in which the double bond has cis-configuration. It has been isolated from the shoots of alfalfa. It has a role as a plant metabolite.
The molecule <smiles>[H][C@]12CCC(C)=C([C@@H](O)C[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is 10beta-hydroxytaxa-4(20),11-dien-5alpha-yl acetate. It is also related to or classified as acetate ester . It is also related to or classified as taxane diterpenoid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C[C@H]([C@@H](C(/C=C\\C/C=C\\CCCC(=O)O)O)O)O</smiles> is a trioxilin having (all-cis 5,8,14) double bond configuration; and 10-, (11S)- and (12R)-hydroxy substituents. It derives from an all-cis-icosa-5,8,14-trienoic acid. It is a conjugate acid of a trioxilin B3(1-).
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@H]2OC(C)=O</smiles> is 14-deoxo-3-O-propionyl-5,15-di-O-acetyl-7-O-benzoylmyrsinol-14beta-acetate. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>CC/C=C\\C[C@H]1[C@H](C=CC1=O)CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoic acid. It is an oxo-fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 6-{(1S,5S)-4-oxo-5-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid. It is a conjugate acid of a (9S,13S)-1a,1b-dinor-12-oxo-10,15-phytodienoyl-CoA(4-).
The molecule <smiles>[H]C(=O)C(\C)=C/C=C(/O)C(O)=O</smiles> is A muconic semialdehyde compound having a hydroxy substituent at the 2-position and a methyl substituent at the 5-position. It is also related to or classified as muconic semialdehyde, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1O[C@]21[C@]3([C@@]4([C@@]([C@@H]([C@@H](C)C([C@H]4O)=O)SC[C@H](N)C(O)=O)(O[C@@]2([C@H](O)C3)[H])[H])CO)C</smiles> is DON-10-S-cysteine. Its functional parent is deoxynivalenol. Its functional parent is L-cysteine. It is also related to or classified as trichothecene .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-8-(4-methylphenyl)sulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CCC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> is Euphorbiaproliferin J. It has the role of metabolite.  It is also related to or classified as butyrate ester . It is also related to or classified as monoterpenoid.
The molecule <smiles>OC1Oc2cc(O)cc(O)c2C(=O)C1c1ccc(O)cc1</smiles> is A hydroxyisoflavanone that is 2,3-dihydrogenistein with a hydroxy substituent at position 2. Its functional parent is genistein. It is a conjugate acid of 2-hydroxy-2,3-dihydrogenistein-7-olate. It is also related to or classified as hydroxyisoflavanone.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC(=C(C=C6)O)OC)O)CO)O)O</smiles> is a trihydroxyflavone that is the 4'''-O-sinapoyl derivative of isoscoparin 2''-O-arabinoside. It has a role as a metabolite. It is a monomethoxyflavone, a trihydroxyflavone, a C-glycosyl compound, a disaccharide derivative and a cinnamate ester. It derives from an isoscoparin and a trans-sinapic acid.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride where the acyl group is tetradecanoyl (myristoyl). It is a 2-monoglyceride, a monoacylglycerol 14:0 and a tetradecanoate ester.
The molecule <smiles>[H][C@]12C[C@@H](OC(C)=O)[C@@]34CO[C@@](C)([C@@H](OC(=O)c5ccccc5)[C@]5(C[C@H](C)[C@H](OC(=O)CC)[C@]5([H])[C@H]3OC(C)=O)OC(C)=O)[C@]4([H])[C@@]1([H])C2(C)C</smiles> is Euphorbiaproliferin I. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>[C@@]123[C@@](N(C4=C1C=CC(=C4)O)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]</smiles> is A derivative of vindoline lacking the 11-O-methyl and 17-O-acetyl substituents. Its functional parent is vindoline. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as vinca alkaloid.
The molecule <smiles>C1CN2CN1CN3CCN(C3)C2</smiles> is an azatricycloalkane that is tricyclo(6.2.1.1(3,6))dodecane in which the four bridgehead CH groups are replaced by nitrogen atoms. It is a bridged compound, a tetramine and an azatricycloalkane.
The molecule <smiles>ClC=C(Cl)Cl</smiles> is A member of the class of  chloroethenes that is ethene substituted by chloro groups at positions 1, 1 and 2. It has the role of inhalation anaesthetic. It has the role of mouse metabolite. It is also related to or classified as chloroethenes.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1OCC(O)CO)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglycerol that is 1-O-(alpha-D-glucosyl)glycerol in which the hydroxy group at position 2 of the glucose ring has been converted to the corresponding alpha-D-galactopyranoside. Its functional parent is 1-O-(alpha-D-glucosyl)glycerol. It is also related to or classified as glycosylglycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@@H](C(=O)[O-])[NH3+])OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 3-sn-phosphatidyl-L-serine(1-) that is the conjugate base of 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine; major species at pH 7.3. It is a conjugate base of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine.
The molecule <smiles>[C@H]1(O[C@H](COC(CC(O)=O)=O)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]1O)OC=2C=3C(C=C(O)C2)=[O+]C(=C(O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(/C=C/C5=CC=C(C=C5)O)=O)C3)C6=CC=C(O)C=C6</smiles> is an anthocyanin cation that is pelargonidin in which the hydroxy group at position 3 is substituted by a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl group and the hydroxy group at position 5 is substituted by a 4,6-bis-O-(carboxyacetyl)-beta-D-glucopyranosyl group. It has the role of plant metabolite. Its functional parent is pelargonidin. It is also related to or classified as anthocyanin cation .
The molecule <smiles>CC(/C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C)=C\CO</smiles> is 11-cis-retinol. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as retinol .
The molecule <smiles>[NH4+].O.[O-]P(=O)([O-])[O-].[Mg+2]</smiles> is a hydrate that is the monohydrate of ammonium magnesium phosphate. A constituent of urinary calculi. It has a role as a fertilizer. It contains an ammonium magnesium phosphate.
The molecule <smiles>OC(=O)CC\C=C\C(O)=O</smiles> is A 6-carbon, monounsaturated dicarboxylic acid having a trans-double bond at C-2; a possible metabolite of adipic acid. It is also related to or classified as 2-hexenedioic acid .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CCOCC4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-5-[4-oxanyl(oxo)methyl]-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-sn-glycero-3-phosphate.
The molecule <smiles>[H][C@]12[C@@H](OC(C)=O)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(=O)c1ccccc1)[C@]1(C)OC[C@]3([C@H](OC(=O)c4ccccc4)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin H. It has the role of metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>C([C@@H]([C@@H]([C@@H](CO)O)O)O)NC1=C(C(=O)NC(=O)N1)N=CC=O</smiles> is an aminouracil that is D-ribitol in which the hydroxy group at position 1 is substituted by the 6-amino group of 6-amino-5-(2-oxoethylideneamino)uracil. Unstable mucosal-associated invariant T (MAIT)-activating antigen, formed by non-enzymatic reaction between 5-amino-6-D-ribitylaminouracil and glyoxal. It has a role as an antigen.
The molecule <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1</smiles> is thiethylperazine maleate. It has the role of anticoronaviral agent. It is also related to or classified as maleate salt.
The molecule <smiles>O(C=1C(=C(O)C=C(OC)C1)CO)C</smiles> is 2-(hydroxymethyl)-3,5-dimethoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)O</smiles> is a ring assembly that consists of robinetinidol attached to a gallocatechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a robinetinidol and a gallocatechin.
The molecule <smiles>[H][C@]12[C@@H](OC(=O)CC)[C@@H](C)C[C@]1(OC(C)=O)[C@@H](OC(C)=O)[C@]1(C)OC[C@]3([C@H](OC(C)=O)C=C[C@H](C(C)=C)[C@@]13[H])[C@@H]2OC(C)=O</smiles> is Euphorbiaproliferin G. It has the role of metabolite. It is also related to or classified as oxolanes.
The molecule <smiles>C1=C(C(=O)OC1(CC(=O)[O-])Cl)Cl</smiles> is the conjugate base of 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid; major species at pH 7.3. It is a monocarboxylic acid anion and an organochlorine compound. It derives from a but-2-en-4-olide. It is a conjugate base of a 2,4-dichloro-5-oxo-2,5-dihydro-2-furylacetic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.