mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(N)=O</smiles> is an  amino acid amide formed by amidation of the carboxy function of biocytin: a fluorogenic reagent for specific C-terminal labelling of peptides and proteins by carboxypeptidase Y catalyzed transpeptidation reactions. Its functional parent is biocytin. It is also related to or classified as amino acid amide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. Its functional parent is hexanoic acid. It is a conjugate acid of N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group and the phosphatidyl acyl groups are specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as capryloyl (octanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. Its functional parent is octanoic acid. It is a conjugate acid of N-capryloyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>CCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as myristoyl (tetradecanoyl) while the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-acylethanolamine 18:0 that is the ethanolamide of octadecanoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as N-acylethanolamine 18:0 .
The molecule <smiles>Oc1ccc(cc1O)C(=O)CSC#N</smiles> is A member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is also related to or classified as thiocyanates . It is also related to or classified as catechols . It is also related to or classified as aromatic ketone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCCNC(=O)CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-galactaro-1,4-lactone. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCNC(=O)CCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as butyryl while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. Its functional parent is butyric acid. It is a conjugate acid of N-butyryl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>CCCCCC(=O)NCCO</smiles> is an N-saturated fatty acyl-ethanolamine that is the ethanolamide of hexanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as N-(saturated fatty acyl)ethanolamine .
The molecule <smiles>CC[C@H](C(O)=O)C(=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 an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of (R)-ethylmalonic acid. Its functional parent is ethylmalonic acid. It is a conjugate acid of (R)-ethylmalonyl-CoA(5-). It is also related to or classified as omega-carboxyacyl-CoA .
The molecule <smiles>CCCCCCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of octanoic acid. Its functional parent is octanoic acid. It is also related to or classified as N-(saturated fatty acyl)ethanolamine .
The molecule <smiles>CCCCCCCCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of decanoic acid. Its functional parent is decanoic acid. It is also related to or classified as N-(saturated fatty acyl)ethanolamine .
The molecule <smiles>COc1ccc(OC)c(c1)-c1cc(C(=O)Nc2ccccc2C(N)=O)c2ccccc2n1</smiles> is A member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2,5-dimethoxyphenyl)quinoline-4-carboxylic acid with the amino group of 2-aminobenzamide. It is also related to or classified as benzamides, quinolines, dimethoxybenzene.
The molecule <smiles>COc1ccc(\C=C2/C(=O)N(C(c3ccccc3)S2(=O)=O)c2ccccc2)cc1</smiles> is A member of the class of thiazolidinones that is 1,1-dioxo-2,3-diphenyl-1,3-thiazolidin-4-one bearing an additional (4-methoxyphenyl)methylidene substituent at position 5.  It is also related to or classified as sulfone . It is also related to or classified as aromatic ether, thiazolidinone, olefinic compound.
The molecule <smiles>O[C@@H]([C@@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A delta-lactone that is D-galactono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. Its functional parent is D-galactono-1,4-lactone. It is a conjugate acid of D-galactaro-1,4-lactone(1-). It is also related to or classified as delta-lactone . It is also related to or classified as aldarolactone.
The molecule <smiles>COc1ccc(\C=C2\SC(=O)N(CN(C)C)C2=O)cc1</smiles> is A member of the class of thiazolidinones that is 3-[(dimethylamino)methyl]-1,3-thiazolidine-2,4-dione bearing an additional (4-methoxyphenyl)methylidene substituent at position 5. It is also related to or classified as aromatic ether, thiazolidinone, tertiary amino compound, olefinic compound.
The molecule <smiles>CC[C@H](C([O-])=O)C(=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 an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of (2R)-ethylmalonyl-CoA; major species at pH 7.3. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as carboxylic acid anion . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>CC(C)Cn1c2ccccc2c(O)c(C(=O)Nc2ncc(C)s2)c1=O</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 4-hydroxy-1-(2-methylpropyl)-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 5-methyl-1,3-thiazol-2-amine.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline.
The molecule <smiles>O=c1n2CCc3cccc(c23)c2[nH]c3ccccc3c12</smiles> is an organic heteropentacyclic compound that is 4,5-dihydroindolo[3,2-c]pyrrolo[3,2,1-ij]quinoline substituted at position 7 by an oxo group. It is also related to or classified as organic heteropentacyclic compound.
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)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is uDP-4-dehydro-6-deoxy-D-glucose in which the anomeric centre of the sugar component has alpha-configuration. It is a conjugate acid of UDP-4-dehydro-6-deoxy-alpha-D-glucose(2-). It is also related to or classified as UDP-4-dehydro-6-deoxy-D-glucose .
The molecule <smiles>Cn1c2nc(N3CCOCC3)n(CC(O)COc3cccc4ccccc34)c2c(=O)[nH]c1=O</smiles> is A member of the class of oxopurines that is 3-methyl-8-(morpholin-4-yl)-3,7-dihydropurine-2,6-dione bearing an additional 2-hydroxy-3-[(naphthalen-1-yl)oxy]propyl substituent at position 7.  It is also related to or classified as secondary alcohol . It is also related to or classified as oxopurine, morpholines, alkyloxynaphthalene.
The molecule <smiles>C1=CC=C(C=C1C2=CC(=C3C(=N2)C=CC=C3)C(=O)NC=4C=CN=CC4)OC(C)C</smiles> is A member of the class of quinolines that is the amide obtained from formal condensation of the carboxy group of 2-(2-isopropyloxyphenyl)quinoline-4-carboxylic acid with the amino group of 4-aminopyridine.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as pyridines, quinolines, aromatic ether, aromatic amide.
The molecule <smiles>CC1=NN(C(=O)c2cc3nc(cc(n3n2)C(F)(F)F)-c2ccccc2)C(O)(C1)C(F)(F)F</smiles> is A member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol.  It is also related to or classified as tertiary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, pyrazolopyrimidine, aromatic amide.
The molecule <smiles>CCCC(=O)NCCO</smiles> is an N-(saturated fatty acyl)ethanolamine that is the ethanolamide of butanoic acid. Its functional parent is butyric acid. It is also related to or classified as N-(saturated fatty acyl)ethanolamine .
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)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)C1=O</smiles> is A UDP-4-dehydro-6-deoxy-D-glucose obtained by deprotonation of the phosphate OH groups of UDP-4-dehydro-6-deoxy-alpha-D-glucose; major species at pH 7.3. It is also related to or classified as UDP-4-dehydro-6-deoxy-D-glucose(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is also related to or classified as N-acylphosphatidylethanolamine(1-) .
The molecule <smiles>CN1C(=O)N(C(NC(=O)Nc2ccc(Cl)cc2)C1(C)C)c1cccc(Cl)c1</smiles> is A member of the class of imidazolidinones that is 1,5,5-trimethyl-2-oxoimidazolidine bearing additional m-chlorophenyl and N'-p-chlorophenylureido substituents at positions 3 and 4 respectively. It is also related to or classified as phenylureas, imidazolidinone, monochlorobenzenes.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCCC(O)C(O)=O</smiles> is A 2-hydroxy fatty acid that is the 2-hydroxy derivative of nervonic acid. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as hydroxy monounsaturated fatty acid.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP([O-])(=O)O[C@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) arising from deprotonation of all five free phosphate OH groups of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate); major species at pH 7.3. It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate(5-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine in which both the N- and O-acyl group are specified as palmitoyl (hexadecanoyl). Its functional parent is hexadecanoic acid. It is a conjugate acid of N,1-dipalmitoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acyllysophosphatidylethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(O)(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is an N-acylphosphatidylethanolamine in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. It is a conjugate acid of N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine(1-). It is also related to or classified as N-acylphosphatidylethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It has the role of human metabolite. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is arachidonic acid. It is a conjugate acid of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A delta-lactone that is D-glucono-1,4-lactone in which the hydroxy group at position 6 has been oxidised to the corresponding carboxylic acid. Its functional parent is D-glucono-1,4-lactone. It is a conjugate acid of D-glucaro-1,4-lactone(1-). It is also related to or classified as delta-lactone . It is also related to or classified as aldarolactone.
The molecule <smiles>Oc1c(C(=O)Nc2nccs2)c(=O)n(CC=C)c2ccccc12</smiles> is A member of the class of quinolones that is the amide obtained from formal condensation of the carboxy group of 1-allyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxylic acid with the amino group of 2-amino-1,3-thiazole.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as quinolone, 1,3-thiazoles, monohydroxyquinoline, olefinic compound.
The molecule <smiles>O[C@@H]([C@H]1OC(=O)[C@H](O)[C@H]1O)C([O-])=O</smiles> is A carbohydrate acid anion resulting from the removal of a proton from the carboxylic acid group of D-glucaro-1,4-lactone; major species at pH 7.3. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP([O-])(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acyllysophosphatidylethanolamine(1-) in which both the N-acyl and phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl); major species at pH 7.3. It is also related to or classified as N-acyllysophosphatidylethanolamine(1-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as arachidonoyl. Its functional parent is arachidonic acid. It is a conjugate acid of CDP-1,2-diarachidonoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-palmitoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and oleoyl respectively. It has the role of human metabolite. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of CDP-1-stearoyl-2-oleoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-oleoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O)OC(=O)CCCCCCC</smiles> is A 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl. It is a conjugate acid of 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-). It is also related to or classified as 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate . It is also related to or classified as octanoate ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-arachidonoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has the role of human metabolite. Its functional parent is linoleic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of CDP-1-stearoyl-2-linoleoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-docosahexaenoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1-stearoyl-2-linoleoyl-sn-glycerol; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A CDP-diacylglycerol in which both phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of CDP-1,2-dioleoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>[Na+].C[Si](C)(C)CCC([O-])=O</smiles> is an organic sodium salt composed of sodium and 3-(trimethylsilyl)propionate ions in a 1:1 ratio. It is used as internal reference in the NMR spectrum nuclear magnetic resonance for aqueous solvents (e.g. D2O). It is also related to or classified as organic sodium salt.
The molecule <smiles>C[Si](C)(C)C</smiles> is an organosilicon compound that is silane in which the hydrogens have been replaced by methyl groups. It has the role of NMR chemical shift reference compound. It is also related to or classified as organosilicon compound.
The molecule <smiles>[2H]C(Cl)(Cl)Cl</smiles> is A deuterated compound that is an isotopologue of chloroform in which the hydrogen atom is replaced with deuterium. Commonly used as a solvent in proton NMR spectroscopy. It has the role of NMR solvent. It has the role of non-polar solvent. It is also related to or classified as chloromethanes, deuterated compound.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-dilinoleoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A CDP-diacylglycerol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of CDP-1-stearoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl-sn-glycerol(2-). It is also related to or classified as CDP-diacylglycerol .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is also related to or classified as CDP-diacylglycerol(2-) .