1.0 2016-09-30 23:21:55 UTC 2020-04-22 15:17:24 UTC BMDB0006402 BMDB06402 3-Oxohexadecanoyl-CoA 3-Oxohexadecanoyl-CoA, also known as 3-ketopalmitoleoyl-CoA or 3-oxohexadec-9Z-enoyl-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-Oxohexadecanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa). 3-Oxohexadecanoyl-CoA exists in all living species, ranging from bacteria to humans. In cattle, 3-oxohexadecanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF long chain saturated fatty acids pathway. 3-Ketopalmitoleoyl-CoA 3-Ketopalmitoleoyl-coenzyme A 3-Ketopalmitoyl-CoA 3-Ketopalmitoyl-coenzyme A 3-oxo-cis-9-Hexadecenoyl-CoA 3-oxo-cis-9-Hexadecenoyl-coenzyme A 3-Oxohexadec-9Z-enoyl-CoA 3-Oxohexadec-9Z-enoyl-coenzyme A 3-Oxohexadec-cis-9-enoyl-CoA 3-Oxohexadec-cis-9-enoyl-coenzyme A 3-Oxopalmitoleoyl-CoA 3-Oxopalmitoleoyl-coenzyme A 3-Oxopalmitoyl-CoA 3-Oxopalmitoyl-coenzyme A C37H64N7O18P3S 1019.926 1019.324138505 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid 34619-89-1 CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12 InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1 NQMPLXPCRJOSHL-TZIIWEFPSA-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 Solid logp 1.96 ALOGPS logs -2.70 ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 0.83 ChemAxon pka_strongest_basic 4.95 ChemAxon iupac {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(3-oxohexadecanoyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 1019.926 ChemAxon mono_mass 1019.324138505 ChemAxon smiles CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(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=C(N)N=CN=C12 ChemAxon formula C37H64N7O18P3S ChemAxon inchi InChI=1S/C37H64N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-25(45)20-28(47)66-19-18-39-27(46)16-17-40-35(50)32(49)37(2,3)22-59-65(56,57)62-64(54,55)58-21-26-31(61-63(51,52)53)30(48)36(60-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-24,26,30-32,36,48-49H,4-22H2,1-3H3,(H,39,46)(H,40,50)(H,54,55)(H,56,57)(H2,38,41,42)(H2,51,52,53)/t26-,30-,31-,32?,36-/m1/s1 ChemAxon inchikey NQMPLXPCRJOSHL-TZIIWEFPSA-N ChemAxon polar_surface_area 380.7 ChemAxon refractivity 237.34 ChemAxon polarizability 99.31 ChemAxon rotatable_bond_count 34 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 2361 Specdb::MsMs 23969 Specdb::MsMs 23970 Specdb::MsMs 23971 Specdb::MsMs 30767 Specdb::MsMs 30768 Specdb::MsMs 30769 Specdb::MsMs 2708321 Specdb::MsMs 2708322 Specdb::MsMs 2708323 Specdb::MsMs 3001225 Specdb::MsMs 3001226 Specdb::MsMs 3001227 Specdb::NmrOneD 74332 Specdb::NmrOneD 74333 Specdb::NmrOneD 74334 Specdb::NmrOneD 74335 Specdb::NmrOneD 74336 Specdb::NmrOneD 74337 Specdb::NmrOneD 74338 Specdb::NmrOneD 74339 Specdb::NmrOneD 74340 Specdb::NmrOneD 74341 Specdb::NmrOneD 74342 Specdb::NmrOneD 74343 Specdb::NmrOneD 74344 Specdb::NmrOneD 74345 Specdb::NmrOneD 74346 Specdb::NmrOneD 74347 Specdb::NmrOneD 74348 Specdb::NmrOneD 74349 Specdb::NmrOneD 74350 Specdb::NmrOneD 74351 FDB023908 389499 440601 C05259 15491 45445