1.0 2016-09-30 23:06:43 UTC 2020-04-22 15:12:57 UTC BMDB0003936 BMDB03936 (S)-3-Hydroxydodecanoyl-CoA (S)-3-Hydroxydodecanoyl-CoA, also known as (S)-3-hydroxylauroyl-coa, belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative (S)-3-Hydroxydodecanoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa) (S)-3-Hydroxydodecanoyl-CoA exists in all living organisms, ranging from bacteria to humans. In cattle, (S)-3-hydroxydodecanoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF medium chain saturated fatty acids pathway. (S)-3-Hydroxydodecanoyl-coenzyme A (S)-3-Hydroxylauroyl-CoA (S)-3-Hydroxylauroyl-coenzyme A C33H58N7O18P3S 965.836 965.277188313 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[3-hydroxy-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]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-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid 72059-49-5 CCCCCCCCC[C@H](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/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1 IJFLXRCJWPKGKJ-AGWWUHEJSA-N belongs to the class of organic compounds known as (s)-3-hydroxyacyl coas. These are organic compounds containing a (S)-3-hydroxyl acylated coenzyme A derivative. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters (S)-3-hydroxyacyl CoAs 2,3,4-saturated fatty acyl CoAs 6-aminopurines Aminopyrimidines and derivatives Azacyclic compounds Beta amino acids and derivatives Carbonyl compounds Carbothioic S-esters Coenzyme A and derivatives Glycosylamines Heteroaromatic compounds Hydrocarbon derivatives Imidolactams Medium-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 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 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 Fatty acyl CoAs Solid logp -0.319 logp 0.68 ALOGPS logs -2.52 ALOGPS logp -3.5 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-3-({2-[(2-{[(3S)-3-hydroxydodecanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid ChemAxon average_mass 965.836 ChemAxon mono_mass 965.277188313 ChemAxon smiles CCCCCCCCC[C@H](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 C33H58N7O18P3S ChemAxon inchi InChI=1S/C33H58N7O18P3S/c1-4-5-6-7-8-9-10-11-21(41)16-24(43)62-15-14-35-23(42)12-13-36-31(46)28(45)33(2,3)18-55-61(52,53)58-60(50,51)54-17-22-27(57-59(47,48)49)26(44)32(56-22)40-20-39-25-29(34)37-19-38-30(25)40/h19-22,26-28,32,41,44-45H,4-18H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t21-,22+,26+,27+,28?,32+/m0/s1 ChemAxon inchikey IJFLXRCJWPKGKJ-AGWWUHEJSA-N ChemAxon polar_surface_area 383.86 ChemAxon refractivity 219.76 ChemAxon polarizability 91.42 ChemAxon rotatable_bond_count 30 ChemAxon acceptor_count 18 ChemAxon donor_count 10 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 Medium Chain Saturated Fatty Acids SMP0087266 Specdb::MsMs 26852 Specdb::MsMs 26853 Specdb::MsMs 26854 Specdb::MsMs 33410 Specdb::MsMs 33411 Specdb::MsMs 33412 Specdb::MsMs 2730484 Specdb::MsMs 2730485 Specdb::MsMs 2730486 Specdb::MsMs 2974730 Specdb::MsMs 2974731 Specdb::MsMs 2974732 Specdb::NmrOneD 10702 Specdb::NmrOneD 10703 Specdb::NmrOneD 10704 Specdb::NmrOneD 10705 Specdb::NmrOneD 10706 Specdb::NmrOneD 10707 Specdb::NmrOneD 10708 Specdb::NmrOneD 10709 Specdb::NmrOneD 10710 Specdb::NmrOneD 10711 Specdb::NmrOneD 10712 Specdb::NmrOneD 10713 Specdb::NmrOneD 10714 Specdb::NmrOneD 10715 Specdb::NmrOneD 10716 Specdb::NmrOneD 10717 Specdb::NmrOneD 10718 Specdb::NmrOneD 10719 Specdb::NmrOneD 10720 Specdb::NmrOneD 10721 389501 440603 FDB023255 C05262 27668 Eaton, Simon; Bhuiyan, A. K. M. Jalal; Kler, Rajinder Singh; Turnbull, Douglass M.; Bartlett, Kim. Intramitochondrial control of the oxidation of hexadecanoate in skeletal muscle. A study of the acyl-CoA esters which accumulate during rat skeletal-muscle mitochondrial b-oxidation of [U-14C]hexadecanoate and [U-14C]hexadecanoyl-carnitine. Biochemical Journal (1993), 289(1), 161-8.