1.0 2016-09-30 23:22:35 UTC 2020-04-22 15:17:37 UTC BMDB0006498 BMDB06498 3-Oxooctadecanoyl-CoA 3-Oxooctadecanoyl-CoA, also known as 3-oxooctadecanoyl-coa, belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. 3-Oxooctadecanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). In cattle, 3-oxooctadecanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF long chain saturated fatty acids pathway. 3-Ketostearoyl-CoA 3-Ketostearoyl-coenzyme A 3-Oxostearoyl-CoA 3-Oxostearoyl-coenzyme A beta-Ketostearoyl-CoA beta-Ketostearoyl-coenzyme A C39H68N7O18P3S 1047.99 1047.355440546 {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid 86370-20-9 CCCCCCCCCCCCCCCC(=O)CC(=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/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55) LGOGWHDPDVAUNY-UHFFFAOYSA-N belongs to the class of organic compounds known as long-chain 3-oxoacyl coas. These are organic compounds containing a coenzyme A derivative, which is 3-oxo acylated long aliphatic chain of 13 to 21 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Long-chain 3-oxoacyl CoAs 1,3-dicarbonyl compounds 2,3,4-saturated fatty acyl CoAs 6-aminopurines Amino acids and derivatives Aminopyrimidines and derivatives Azacyclic compounds Carbothioic S-esters Carboximidic acids Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketones Long-chain fatty acyl CoAs 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 1,3-dicarbonyl compound 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 Ketone 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 2.43 ALOGPS logs -2.81 ALOGPS logp 0.82 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxooctadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1047.99 ChemAxon mono_mass 1047.355440546 ChemAxon smiles CCCCCCCCCCCCCCCC(=O)CC(=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 C39H68N7O18P3S ChemAxon inchi InChI=1S/C39H68N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)22-30(49)68-21-20-41-29(48)18-19-42-37(52)34(51)39(2,3)24-61-67(58,59)64-66(56,57)60-23-28-33(63-65(53,54)55)32(50)38(62-28)46-26-45-31-35(40)43-25-44-36(31)46/h25-26,28,32-34,38,50-51H,4-24H2,1-3H3,(H,41,48)(H,42,52)(H,56,57)(H,58,59)(H2,40,43,44)(H2,53,54,55) ChemAxon inchikey LGOGWHDPDVAUNY-UHFFFAOYSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 246.54 ChemAxon polarizability 105.04 ChemAxon rotatable_bond_count 36 ChemAxon acceptor_count 18 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 Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids SMP0087267 Specdb::MsMs 1249369 Specdb::MsMs 1249370 Specdb::MsMs 1249371 Specdb::MsMs 1364668 Specdb::MsMs 1364669 Specdb::MsMs 1364670 Specdb::MsMs 2703476 Specdb::MsMs 2703477 Specdb::MsMs 2703478 Specdb::MsMs 3001540 Specdb::MsMs 3001541 Specdb::MsMs 3001542 FDB023942 17216373 74000474 C16216 1452160