1.0 2016-09-30 23:06:57 UTC 2020-04-22 15:13:01 UTC BMDB0003948 BMDB03948 (2E)-Decenoyl-CoA (2E)-Decenoyl-CoA, also known as (e)-S-2-decenoate or 2-trans-decenoyl-CoA, belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms (2E)-Decenoyl-CoA is possibly soluble (in water) and a strong basic compound (based on its pKa) (2E)-Decenoyl-CoA exists in all living species, ranging from bacteria to humans. In cattle, (2E)-decenoyl-CoA is involved in the metabolic pathway called the mitochondrial Beta-oxidation OF medium chain saturated fatty acids pathway. (e)-S-2-Decenoate (e)-S-2-Decenoate CoA (e)-S-2-Decenoate coenzyme A (e)-S-2-Decenoic acid 2-trans-Decenoyl-CoA 2-trans-Decenoyl-coenzyme A S-(2E)-2-Decenoate S-(2E)-2-Decenoate CoA S-(2E)-2-Decenoate coenzyme A S-(2E)-2-Decenoic acid trans-2-Decenoylcoenzyme A trans-D2,3-Decenoyl-CoA trans-D2,3-Decenoyl-coenzyme A trans-Dec-2-enoyl-CoA trans-Dec-2-enoyl-coenzyme A C31H52N7O17P3S 919.768 919.235323499 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxy}phosphonic acid [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxyphosphonic acid 10018-95-8 CCCCCCC\C=C\C(=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/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1 MGNBGCRQQFMNBM-VHTAIFHGSA-N belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Medium-chain 2-enoyl CoAs 2-enoyl CoAs 6-aminopurines Acyl CoAs 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 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 -0.381 logp 0.92 ALOGPS logs -2.53 ALOGPS logp -2.9 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)-2-{[({[(3-{[2-({2-[(2E)-dec-2-enoylsulfanyl]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 919.768 ChemAxon mono_mass 919.235323499 ChemAxon smiles CCCCCCC\C=C\C(=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 C31H52N7O17P3S ChemAxon inchi InChI=1S/C31H52N7O17P3S/c1-4-5-6-7-8-9-10-11-22(40)59-15-14-33-21(39)12-13-34-29(43)26(42)31(2,3)17-52-58(49,50)55-57(47,48)51-16-20-25(54-56(44,45)46)24(41)30(53-20)38-19-37-23-27(32)35-18-36-28(23)38/h10-11,18-20,24-26,30,41-42H,4-9,12-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b11-10+/t20-,24-,25-,26?,30-/m1/s1 ChemAxon inchikey MGNBGCRQQFMNBM-VHTAIFHGSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 210.14 ChemAxon polarizability 87.08 ChemAxon rotatable_bond_count 27 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 Fatty Acid Elongation in Mitochondria SMP0087194 Fatty Acid Metabolism SMP0087172 Mitochondrial Beta-Oxidation of Medium Chain Saturated Fatty Acids SMP0087266 Specdb::MsMs 28238 Specdb::MsMs 28239 Specdb::MsMs 28240 Specdb::MsMs 34796 Specdb::MsMs 34797 Specdb::MsMs 34798 Specdb::MsMs 2707742 Specdb::MsMs 2707743 Specdb::MsMs 2707744 Specdb::MsMs 3000511 Specdb::MsMs 3000512 Specdb::MsMs 3000513 Specdb::EiMs 2055 Specdb::NmrOneD 35142 Specdb::NmrOneD 35143 Specdb::NmrOneD 35144 Specdb::NmrOneD 35145 Specdb::NmrOneD 35146 Specdb::NmrOneD 35147 Specdb::NmrOneD 35148 Specdb::NmrOneD 35149 Specdb::NmrOneD 35150 Specdb::NmrOneD 35151 Specdb::NmrOneD 35152 Specdb::NmrOneD 35153 Specdb::NmrOneD 35154 Specdb::NmrOneD 35155 Specdb::NmrOneD 35156 Specdb::NmrOneD 35157 Specdb::NmrOneD 35158 Specdb::NmrOneD 35159 Specdb::NmrOneD 35160 Specdb::NmrOneD 35161 FDB023267 4444334 5280768 C05275 10723