mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>NC(=[NH2+])NCC[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-arginine. It is a conjugate acid of (3S)-3-hydroxy-L-arginine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>OS(=O)(=O)c1cccc(c1)S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 3 respectively. It has the role of metabolite. It is also related to or classified as benzenesulfonic acids.
The molecule <smiles>O[C@H](C(=O)C([O-])=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of (S)-3-hydroxy-2-oxo-3-phenylpropanoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> is A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and bearing an oxo group at the 6-position. It has the role of metabolite. Its functional parent is prostaglandin F1alpha. It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as 4-oxo monocarboxylic acid.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A dTDP-D-fucose in which the anomeric centre of the fucose fragment has alpha-configuration. Its functional parent is alpha-D-fucose. It is a conjugate acid of dTDP-alpha-D-fucose(2-). It is also related to or classified as dTDP-D-fucose .
The molecule <smiles>OS(=O)(=O)c1ccccc1S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at positions 1 and 2 respectively. It is also related to or classified as benzenesulfonic acids.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CC(O)=O</smiles> is A prostanoid that is prostaglandin E2 lacking two methylenes in the carboxyalkyl chain. It has the role of metabolite.  It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, cyclic ketone.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)CC1=O</smiles> is A GDP-sugar having 4-dehydro-3,6-dideoxy-alpha-D-mannose as the sugar fragment. Its functional parent is GDP-alpha-D-mannose. It is a conjugate acid of GDP-4-dehydro-3,6-dideoxy-alpha-D-mannose(2-). It is also related to or classified as GDP-sugar .
The molecule <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of (3S,5S)-carbapenam-3-carboxylic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OS(=O)(=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A member of the class of benzenesulfonic acids consisting of benzene carrying two sulfo groups at position 1 and 4 respectively. It is also related to or classified as benzenesulfonic acids.
The molecule <smiles>C[C@H](Cl)C(O)=O</smiles> is A monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has the role of neurotoxin. Its functional parent is propionic acid. It is a conjugate acid of (S)-2-chloropropanoate. It is also related to or classified as monocarboxylic acid, chlorocarboxylic acid.
The molecule <smiles>CC(O)CCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCC(O)=O</smiles> is A prostanoid that is 2,3-dinor-6-oxo-prostaglandin F1alpha in which a hydrogen at position 19 is replaced by a hydroxy group. It has the role of metabolite. Its functional parent is 2,3-dinor-6-oxoprostaglandin F1alpha. It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as 4-oxo monocarboxylic acid.
The molecule <smiles>C1CNC2CCCN2C1</smiles> is an azabicycloalkane that consists of a hexahydropyrimidine ring fused with a cyclopentane ring at positions 2 and 3. It has the role of metabolite. It is also related to or classified as azabicycloalkane.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O)cc2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of 8-desmethylnovobiocic acid. It is also related to or classified as organic anion.
The molecule <smiles>[H][C@]1(CNC(=[NH2+])N1)[C@H](O)[C@H]([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the amino and guanidino groups of (3S)-3-hydroxy-L-enduracididine. It is a conjugate acid of (3S)-3-hydroxy-L-enduracididine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>OC(=O)C(Cl)=C</smiles> is A chlorocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by chlorine. It has the role of metabolite. Its functional parent is acrylic acid. It is a conjugate acid of 2-chloroacrylate. It is also related to or classified as chlorocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Cn1cnc2nc[nH]c2c1=O</smiles> is A methylhypoxanthine that is hypoxanthine with the methyl group at position 1. It has the role of human urinary metabolite. It has the role of rat metabolite. It is also related to or classified as methylhypoxanthine .
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)C[C@@H]1O</smiles> is A GDP-sugar having beta-L-colitose as the sugar fragment. Its functional parent is colitose. It is a conjugate acid of GDP-beta-L-colitose(2-). It is also related to or classified as GDP-sugar .
The molecule <smiles>[H][C@]1(CNC(=N)N1)C[C@H](N)C(O)=O</smiles> is an L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is substituted by a 2-iminoimidazolidin-4-yl group. It is also related to or classified as imidazolidines, non-proteinogenic L-alpha-amino acid, L-histidine derivative.
The molecule <smiles>OCCC(O)(O)C(O)=O</smiles> is A hydroxybutyric acid that is butyric acid  substituted by hydroxy groups at positions 2, 2 and 4. It has the role of metabolite. Its functional parent is butyric acid. It is also related to or classified as hydroxybutyric acid, triol.
The molecule <smiles>O[C@@H]1CC(=O)[C@H](CCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> is A prostanoid that is prostaglandin E2 in which the acyclic hydroxy group has been oxidised to the corresponding ketone, the methyl group has been oxidised to the corresponding carboxylic acid and the 6-carboxyhexenyl group has been oxidatively cleaved to a 2-carboxyethyl group. It is the major urinary metabolite of prostaglandin E2. It has the role of metabolite. It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol .   It is also related to or classified as diketone . It is also related to or classified as oxo dicarboxylic acid, cyclic ketone.
The molecule <smiles>[H][C@]1(CNC(=N)N1)[C@H](O)[C@H](N)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-serine substituted at position 3 by a 2-iminoimidazolidin-4-yl group. It is also related to or classified as imidazolidines, non-proteinogenic L-alpha-amino acid, L-arginine derivative, L-histidine derivative.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCc1n[nH]c(-c2ccc(OC)cc2)c1-c1ccccc1O</smiles> is A pyrazole that is 1H-pyrazole bearing an ethyl group at position 3, a 2-hydroxyphenyl group at position 2, and a 4-methoxyphenyl group at position 5. It has the role of metabolite.   It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, pyrazoles.
The molecule <smiles>OC(=O)[C@@H]1CSC(CS(O)(=O)=O)N1</smiles> is A thiazolidinemonocarboxylic acid  that is L-thioproline with a sulfomethyl group at position 2. It has the role of metabolite. Its functional parent is L-thioproline. It is also related to or classified as organosulfonic acid . It is also related to or classified as thioproline . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>OC(C(O)C(O)=O)C(OP(O)(O)=O)C(O)C(O)=O</smiles> is an alpha,omega-dicarboxylic acid and phosphate monoester that is adipic acid with a phosphate group at position 4 and hydroxy groups at positions 2, 3, and 5. It has the role of metabolite. Its functional parent is adipic acid.   It is also related to or classified as phosphate monoester . It is also related to or classified as triol, alpha,omega-dicarboxylic acid.
The molecule <smiles>COC(=O)[C@@H](N)CCCN(c1ccc(cc1)[N+]([O-])=O)c1ccc(cc1)[N+]([O-])=O</smiles> is N5-Dinitrophenyl-L-ornithine methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>N[C@@H]([C@@H](O)CCNC(N)=N)C(O)=O</smiles> is A hydroxy-L-arginine in which the hydroxy group is located at position 3 (the 3S-diastereomer).   It is also related to or classified as secondary alcohol . It is also related to or classified as guanidines, hydroxy-L-arginine.
The molecule <smiles>O=C(\C=C\S(=O)(=O)c1ccccc1)c1ccccc1</smiles> is A sulfone that is 1-phenyl-2-propenone with a phenylsulfonyl group at position 3. It has the role of metabolite. It is also related to or classified as sulfone . It is also related to or classified as enone . It is also related to or classified as aromatic ketone.
The molecule <smiles>[H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O</smiles> is A carbapenam substituted at position 3 by a carboxy group (the 3S,5S-diastereomer). It is a conjugate acid of (3S,5S)-carbapenam-3-carboxylate. It is also related to or classified as carbapenam .
The molecule <smiles>O[C@@H]1C[C@H](O)[C@H](C\C=C/CCCC(O)=O)[C@H]1CCC(=O)CCCCC(O)=O</smiles> is A member of the class of prostaglandins Falpha that is 15-oxo-prostaglandin F2alpha in which the methyl group has been oxidised to the corresponding carboxylic acid and in which the double bond at positions 13-14 has been reduced to a single bond. It has the role of metabolite. Its functional parent is 15-oxoprostaglandin F2alpha. It is also related to or classified as ketone . It is also related to or classified as prostaglandins Falpha . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>CC1(C)Nc2[nH]c(N)nc(=O)c2N=C1CO</smiles> is A dihydropterin that is 2-amino-6-hydroxymethyl-7,8-dihydropteridin-4-one with two methyl substituents at position 7. It has the role of metabolite. Its functional parent is 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one. It is also related to or classified as dihydropterin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-octacosanoyl-CoA (3-oxomontanoyl-CoA). It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as 11,12-saturated fatty acyl-CoA(4-) . It is also related to or classified as very long-chain 3-oxoacyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-octacosanoic acid (3-oxomontanoic acid). It is a conjugate acid of 3-oxo-octacosanoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](CO)O[C@@H]1OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->4)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@]1([C@@](C(OC1)=O)(C(CCCCC(C)C)=O)[H])(CO)[H]</smiles> is A butan-4-olide that is gamma-butyrolactone with a 6-methylheptanoyl substituent at position 3 and a hydroxymethyl substituent at position 4 (the 3R,4R-stereoisomer). It has the role of metabolite. Its functional parent is gamma-butyrolactone. It is also related to or classified as primary alcohol . It is also related to or classified as butan-4-olide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O[C@H]1C[C@@H](O)[C@H](CCC(=O)CCCCC(O)=O)[C@H]1CCC(O)=O</smiles> is A prostanoid that is prostaglandin E2-UM in which the oxo group at position 9 has been reduced to the corresponding alcohol (alpha-configuration). It has the role of metabolite. It is also related to or classified as ketone . It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol . It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-Gal-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC(CO)CO</smiles> is A 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. Its functional parent is oleic acid. It is also related to or classified as 2-acylglycerol 18:1 . It is also related to or classified as monooleoylglycerol .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of beta-D-Glc-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of GDP-N-acetyl-alpha-D-perosamine. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> is A prostanoid that is prostaglandin F2alpha  which is lacking two methylenes in the carboxyalkyl chain and in which the hydroxy group at position 15 has been oxidised to the corresponding ketone. It has the role of metabolite. It is also related to or classified as prostanoid . It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as oxo monocarboxylic acid.
The molecule <smiles>O(C(=O)CCCCCCC/C=C\CCCCCC)[C@H](COC(CCCCCCCCCCCCCCC)=O)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylcholine 32:1 . It is also related to or classified as 1-acyl-2-palmitoleoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O[C@H](C(=O)C(O)=O)c1ccccc1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid in which two of the methyl hydrogens are substituted by phenyl and hydroxy groups (the S-enantiomer). Its functional parent is pyruvic acid. It is a conjugate acid of (S)-3-hydroxy-2-oxo-3-phenylpropanoate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO</smiles> is A 1-O-alkyl-sn-glycerol that has octadecyl as the alkyl group. The S enantiomer of batilol. It is also related to or classified as 1-O-alkyl-sn-glycerol . It is also related to or classified as batilol .
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCC(O)=O</smiles> is A monocarboxylic acid that is thromboxane B1 which is lacking four methylenes in the carboxyalkyl chain. It is a urinary metabolite of thromboxane B2. It has the role of rat metabolite. Its functional parent is thromboxane B1. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as thromboxanes B . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)CO</smiles> is A 1-O-alkyl-sn-glycerol that has octadec-9-en-1-yl as the alkyl group. The S enantiomer of selachyl alcohol. It is also related to or classified as 1-O-alkyl-sn-glycerol . It is also related to or classified as (9Z)-1-O-octadec-9-enyl glycerol .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@@H](O)[C@@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\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)CCC=C(C)C)[C@@H]3NC(C)=O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)-alpha-D-GalNAc-(1->3)-alpha-D-GalNAc-diphospho-ditrans,octacis-undecaprenol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1[NH3+]</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups and protonation of the 4-amino group of GDP-4-amino-4,6-dideoxy-alpha-D-mannose. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 3-oxo-(11Z)-eicosa-11-enoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (11Z,14Z)-3-oxoicosa-11,14-dienoyl-CoA. It is also related to or classified as 3-oxo-fatty acyl-CoA(4-) .
The molecule <smiles>CC(=O)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A glycal derivative that is 1,5-anhydro-2-deoxy-D-arabino-hex-1-enitol substituted by an acetylamino group at position 2. It has the role of metabolite. It is also related to or classified as acetamides, glycal derivative.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid obtained by deprotonation of the phosphate OH groups of 1-archaetidyl-1D-myo-inositol 3-phosphate. It is also related to or classified as anionic phospholipid.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylethanolamine 32:1 in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It is also related to or classified as phosphatidylethanolamine 32:1 zwitterion .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])([O-])=O)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate(2-) ion in which the acyl groups at C-1 and C-2 are hexadecanoyl and (9Z)-hexadec-9-enoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate(2-) .
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an organophosphate oxoanion arising from deprotonation of both free diphosphate OH groups of CDP-2,3-bis-O-(phytanyl)-sn-glycerol. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is also related to or classified as anionic phospholipid.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is novobiocic acid lacking the 8-methyl group. It has the role of metabolite. It is a conjugate acid of 8-desmethylnovobiocic acid(1-). It is also related to or classified as benzamides, polyphenol, hydroxycoumarin.