mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which both acyl groups are specified as (9E)-octadecenoyl. It has the role of mouse metabolite. Its functional parent is elaidic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) .
The molecule <smiles>C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. It has the role of bacterial metabolite. Its functional parent is dTDP-alpha-D-glucose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>COc1cc(O)cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl. It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>C[C@H]1O[C@@H](C[C@@H](O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar . It is also related to or classified as secondary alpha-hydroxy ketone .
The molecule <smiles>COc1cc(O)c(C)c(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O</smiles> is A 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-heptaprenyl.  It is also related to or classified as hydroquinones . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of six isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCC</smiles> is 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as (1Z)-hexadecenyl and oleoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as eicosyl and linolenyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@H]1O[C@@H](CC(=O)C1=O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 3,4-didehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has the role of bacterial metabolite. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>COc1cc(O)c(C)c(C\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)CCC=C(C)C)c1O</smiles> is A 6-methoxy-3-methyl-2-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl.  It is also related to or classified as hydroquinones . It is also related to or classified as 2-methoxy-5-methyl-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>COc1cc(O)cc(C\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)CCC=C(C)C)c1O</smiles> is A 2-methoxy-6-all-trans-polyprenylhydroquinone in which the polyprenyl component is specified as all-trans-nonaprenyl.  It is also related to or classified as hydroquinones . It is also related to or classified as 2-methoxy-6-all-trans-polyprenylhydroquinone.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol having a side chain composed of six isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of eleven isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of ten isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of ten isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl groups specified at position 1 and 2 are palmitoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of twelve isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol having a side chain composed of nine isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1c(C)c(O)c2ccccc2c1O</smiles> is A menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It has the role of electron donor. It is also related to or classified as menaquinol .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol having a side chain composed of nine isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1</smiles> is A biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. It has the role of antiprotozoal drug. It has the role of antimalarial. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is also related to or classified as biguanides, monochlorobenzenes.
The molecule <smiles>C[C@H]1O[C@@H](CC(=O)C1=O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of dTDP-3,4-didehydro-2,6-dideoxy-alpha-D-glucose; major species at pH 7.3. Its functional parent is dTDP-alpha-D-glucose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which both the acyl groups specified is (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It has the role of mouse metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A  1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and linoleoyl (9Z,12Z-octadecadienoyl) respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine (P-36:2) .
The molecule <smiles>COc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O</smiles> is A member of the class of dinitroanisoles that is 2-nitroanisole in which the hydrogen para to the methoxy group is replaced by a second nitro group. It has the role of explosive. It is also related to or classified as dinitroanisoles.
The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl  and (9Z,12Z)-octadecadienoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine (P-34:2) .
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of thirteen isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>[Na+].[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]1CO</smiles> is the organic disodium salt of 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is arachidonic acid. Its functional parent is linoleic acid. It is also related to or classified as phosphatidylcholine 38:6 .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OCCCN)O[C@@H]1CO</smiles> is an amino sugar phosphate that is 4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(2-). It is also related to or classified as amino sugar phosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of twelve isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=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</smiles> is A phosphatidylcholine 40:4 in which the two acyl substituents at positions 1 and 2 are specified as stearoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is octadecanoic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as phosphatidylcholine 40:4 .
The molecule <smiles>O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl substituents at positions 1 and 2 are specified as heptadecanoyl and (9Z,12Z)-octadecadienoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. Its functional parent is heptadecanoic acid. It is also related to or classified as phosphatidylcholine 35:2 .
The molecule <smiles>[C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCC/C=C\CCCCCC)=O</smiles> is A 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z)-hexadecenoyl respectively. It has the role of mouse metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO</smiles> is the organophosphate oxoanion formed by proton loss from each of the phospho groups of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]1CO</smiles> is the organophosphate oxoanion formed by proton loss from each of the phospho groups of dihydrogen 4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=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</smiles> is A  phosphatidylcholine 38:4  in which the acyl groups at positions 1 and 2 are hexadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-7,10,13,16-tetraenoic acid. It is also related to or classified as phosphatidylcholine 38:4 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z)-eicosenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is (11Z)-icos-11-enoic acid. It is also related to or classified as phosphatidylcholine 36:1 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and stearoyl respectively. It has the role of mouse metabolite. Its functional parent is palmitoleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 34:1 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP(O)(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO</smiles> is an amino sugar phosphate that is 4-O-[4-O-(N-acetyl-alpha-D-glucosaminylphospho)-N-acetyl-alpha-D-glucosaminylphospho]-N-acetyl-alpha-D-glucosamine linked glycosidically to a (3-aminopropoxy)(hydroxy)phosphoryl group. It is a conjugate acid of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate(3-). It is also related to or classified as amino sugar phosphate.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of eleven isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine 34:3 in which the acyl groups specified at positions 1 and 2 are palmitoleoyl and linoleoyl respectively. It has the role of mouse metabolite. Its functional parent is linoleic acid. Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylcholine 34:3 .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCC</smiles> is A  phosphatidylcholine 33:1 in which the acyl groups specified at positions 1 and 2 are palmitoyl and (9Z)-heptadecenoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is (9Z)-heptadecenoic acid. It is also related to or classified as phosphatidylcholine 33:1 .
The molecule <smiles>COC1=C(C)C(=O)C2=C([C-](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>[Na+].[Na+].[Na+].CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP([O-])(=O)O[C@H]1[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](OP([O-])(=O)OCCCN)O[C@@H]2CO)O[C@@H]1CO</smiles> is the organic trisodium salt of 4-O-[4-O-(2-acetamido-2-deoxy-alpha-D-glucosylphospho)-2-acetamido-2-deoxy-alpha-D-glucosylphospho]-2-acetamido-2-deoxy-alpha-D-glucosyl 3-aminopropyl phosphate. It is also related to or classified as organic sodium salt.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is (11Z,14Z)-icosadienoic acid. It is also related to or classified as phosphatidylcholine 36:2 . It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 30:1 in which the acyl groups at positions 1 and 2 are myristoyl and palmitoleoyl respectively. It has the role of mouse metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylcholine 30:1 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CN1[C@H]2CN3C4=C([C-](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C([O-])=C(C)C4=O</smiles> is A phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin B. 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>CN1[C@H]2CN3C4=C([C-](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C(O)=C(C)C4=O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin B. It is a conjugate acid of 7-demethylmitomycin B(2-). It is also related to or classified as organic anion.
The molecule <smiles>COC1=C(C)C(=O)C2=C([C@@H](COC(N)=O)[C@@]3(OC)[C@H]4N[C@H]4CN23)C1=O</smiles> is A member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has the role of alkylating agent. It has the role of toxin. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is a conjugate acid of mitomycin A(1-).  It is also related to or classified as ether . It is also related to or classified as mitomycin.
The molecule <smiles>COC1=C(C)C(=O)C2=C([C-](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of mitomycin B. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(O)=O</smiles> is A hydroxamic acid resulting from the formal condensation of the primary amino group of N-(3-aminopropyl)-N-hydroxyacetamide (2 mol eq.) with the carboxy groups at positions 1 and 3 of citric acid. It is a siderophore produced by Bacillus megaterium and Anabaena species. It has the role of siderophore. It has the role of bacterial metabolite. Its functional parent is citric acid.  It is also related to or classified as 2-hydroxy carboxylic acid . It is also related to or classified as hydroxamic acid.
The molecule <smiles>C[C@H](N1C(=O)CCC1(O)C([O-])=O)C(=O)NCCOC(=O)C[C@](O)(CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of vibrioferrin. The major species at pH 7.3. It has the role of siderophore. It has the role of marine metabolite. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>COC1=C(C)C(=O)C2=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]4[C@H](CN23)N4C)C1=O</smiles> is A member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is a conjugate acid of mitomycin B(1-).  It is also related to or classified as ether . It is also related to or classified as mitomycin.
The molecule <smiles>CN1[C@H]2CN3C4=C([C@H](COC(N)=O)[C@@]3(O)[C@@H]12)C(=O)C(O)=C(C)C4=O</smiles> is A member of the family of mitomycins that is mitomycin B in which the methoxy group  on the quinone ring is replaced by a hydroxy group. It is a conjugate acid of 7-demethylmitomycin B(1-).  It is also related to or classified as hemiaminal . It is also related to or classified as mitomycin.
The molecule <smiles>CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(O)=C(C)C1=O</smiles> is A member of the family of mitomycins that is mitomycin A in which the methoxy group on the quinone ring is replaced by a hydroxy group. It is a conjugate acid of 7-demethylmitomycin A(1-). It is also related to or classified as mitomycin, organic heterotetracyclic compound.