1.0 2016-09-30 23:21:01 UTC 2020-05-21 16:27:18 UTC BMDB0006267 BMDB06267 Clupanodonyl CoA 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidate 4-({[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanimidic acid 7,10,13,16,19-all-cis-Docosapentaenoyl-CoA 7,10,13,16,19-all-cis-Docosapentaenoyl-coenzyme A 7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl-CoA 7Z,10Z,13Z,16Z,19Z-Docosapentaenoyl-coenzyme A all-cis-7,10,13,16,19-Docosapentaenoyl-CoA all-cis-7,10,13,16,19-Docosapentaenoyl-coenzyme A cis-7,10,13,16,19-Docosapentanenoyl CoA cis-7,10,13,16,19-Docosapentanenoyl coenzyme A Docosa-7,10,13,16,19-all-cis-pentaenoyl-CoA Docosa-7,10,13,16,19-all-cis-pentaenoyl-coenzyme A DPA (20:5W-3) CoA DPA (20:5W-3) coenzyme A C43H68N7O17P3S 1080.03 1079.360525926 {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid 58346-00-2 CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58) NDRVWKXEWNMEEO-UHFFFAOYSA-N belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Very long-chain fatty acyl CoAs 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbonyl compounds Carbothioic S-esters Carboximidic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Monoalkyl phosphates Monosaccharide phosphates N-substituted imidazoles Organic oxides Organic pyrophosphates Oxacyclic compounds Oxolanes Pentose phosphates Primary amines Propargyl-type 1,3-dipolar organic compounds Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Sulfenyl compounds Thioesters 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Carbonyl group Carbothioic s-ester Carboximidic acid Carboximidic acid derivative Carboxylic acid derivative Coenzyme a or derivatives Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-glycosyl compound N-substituted imidazole Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organosulfur compound Oxacycle Oxolane Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Propargyl-type 1,3-dipolar organic compound Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Sulfenyl compound Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 3.79 ALOGPS logs -3.62 ALOGPS logp 1.46 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1080.03 ChemAxon mono_mass 1079.360525926 ChemAxon smiles CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C43H68N7O17P3S ChemAxon inchi InChI=1S/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58) ChemAxon inchikey NDRVWKXEWNMEEO-UHFFFAOYSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 269.84 ChemAxon polarizability 107.91 ChemAxon rotatable_bond_count 35 ChemAxon acceptor_count 17 ChemAxon donor_count 9 ChemAxon physiological_charge -4 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1219483 Specdb::MsMs 1219484 Specdb::MsMs 1219485 Specdb::MsMs 1335187 Specdb::MsMs 1335188 Specdb::MsMs 1335189 Specdb::MsMs 2831803 Specdb::MsMs 2831804 Specdb::MsMs 2831805 Specdb::MsMs 2849848 Specdb::MsMs 2849849 Specdb::MsMs 2849850 75955242 BMDBP02834 Diacylglycerol O-acyltransferase 1 Q8MK44 DGAT1 Enzyme