1.0 2016-09-30 23:06:42 UTC 2020-04-22 15:12:56 UTC BMDB0003935 BMDB03935 3-Oxotetradecanoyl-CoA 3-Oxotetradecanoyl-CoA, also known as 3-oxomyristoyl-CoA or 3-oxotetradecanoyl-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. Thus, 3-oxotetradecanoyl-CoA is considered to be a fatty ester lipid molecule. 3-Oxotetradecanoyl-CoA is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3-Oxotetradecanoyl-CoA exists in all living species, ranging from bacteria to humans. In cattle, 3-oxotetradecanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF long chain saturated fatty acids pathway. 3-Oxomyristoyl-CoA 3-Oxomyristoyl-coenzyme A 5'-{3-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}amino)propyl]amino}butyl] dihydrogen diphosphate}3'-phosphoadenosine S-(3-Oxotetradecanoate S-(3-Oxotetradecanoate) CoA S-(3-Oxotetradecanoate) coenzyme A S-(3-Oxotetradecanoic acid C35H60N7O18P3S 991.873 991.292838377 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid 3-oxotetradecanoyl-coa 122364-86-7 CCCCCCCCCCCC(=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 InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1 IQNFBGHLIVBNOU-QSGBVPJFSA-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 Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Ketones Long-chain fatty acyl CoAs Monoalkyl phosphates Monosaccharide phosphates N-acyl amines N-substituted imidazoles Organic oxides Organic pyrophosphates Organopnictogen compounds Oxacyclic compounds Pentose phosphates Primary amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds Tetrahydrofurans Thioesters 1,3-dicarbonyl compound 6-aminopurine Alcohol Alkyl phosphate Amine Amino acid or derivatives Aminopyrimidine Aromatic heteropolycyclic compound Azacycle Azole Beta amino acid or derivatives Carbonyl group Carbothioic s-ester Carboxamide group Carboxylic acid derivative Coenzyme a or derivatives Fatty amide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Imidazole Imidazopyrimidine Imidolactam Ketone Monoalkyl phosphate Monosaccharide Monosaccharide phosphate N-acyl-amine N-glycosyl compound N-substituted imidazole Organic nitrogen compound Organic oxide Organic oxygen compound Organic phosphoric acid derivative Organic pyrophosphate Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Organosulfur compound Oxacycle Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Purine Purine ribonucleoside 3',5'-bisphosphate Purine ribonucleoside bisphosphate Purine ribonucleoside diphosphate Pyrimidine Ribonucleoside 3'-phosphate Secondary alcohol Secondary carboxylic acid amide Sulfenyl compound Tetrahydrofuran Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds 3-oxo-fatty acyl-CoA Solid logp 1.48 ALOGPS logs -2.62 ALOGPS logp -0.96 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxotetradecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 991.873 ChemAxon mono_mass 991.292838377 ChemAxon smiles CCCCCCCCCCCC(=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 ChemAxon formula C35H60N7O18P3S ChemAxon inchi InChI=1S/C35H60N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-23(43)18-26(45)64-17-16-37-25(44)14-15-38-33(48)30(47)35(2,3)20-57-63(54,55)60-62(52,53)56-19-24-29(59-61(49,50)51)28(46)34(58-24)42-22-41-27-31(36)39-21-40-32(27)42/h21-22,24,28-30,34,46-47H,4-20H2,1-3H3,(H,37,44)(H,38,48)(H,52,53)(H,54,55)(H2,36,39,40)(H2,49,50,51)/t24-,28-,29-,30+,34-/m1/s1 ChemAxon inchikey IQNFBGHLIVBNOU-QSGBVPJFSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 228.14 ChemAxon polarizability 95.71 ChemAxon rotatable_bond_count 32 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 Fatty Acid Elongation in Mitochondria SMP0087194 Fatty Acid Metabolism SMP0087172 Mitochondrial Beta-Oxidation of Long Chain Saturated Fatty Acids SMP0087267 Specdb::EiMs 2190 Specdb::MsMs 29243 Specdb::MsMs 29244 Specdb::MsMs 29245 Specdb::MsMs 35801 Specdb::MsMs 35802 Specdb::MsMs 35803 Specdb::MsMs 2295759 Specdb::MsMs 2295760 Specdb::MsMs 2295761 Specdb::MsMs 2642952 Specdb::MsMs 2642953 Specdb::MsMs 2642954 Specdb::NmrOneD 149720 Specdb::NmrOneD 149721 Specdb::NmrOneD 149722 Specdb::NmrOneD 149723 Specdb::NmrOneD 149724 Specdb::NmrOneD 149725 Specdb::NmrOneD 149726 Specdb::NmrOneD 149727 Specdb::NmrOneD 149728 Specdb::NmrOneD 149729 Specdb::NmrOneD 149730 Specdb::NmrOneD 149731 Specdb::NmrOneD 149732 Specdb::NmrOneD 149733 Specdb::NmrOneD 149734 Specdb::NmrOneD 149735 Specdb::NmrOneD 149736 Specdb::NmrOneD 149737 Specdb::NmrOneD 149738 Specdb::NmrOneD 149739 FDB023254 11966197 10140190 C05261 28726 45449