1.0 2016-09-30 22:51:35 UTC 2020-04-22 15:09:52 UTC BMDB0002137 BMDB02137 trans-3-Decenoyl-CoA 3-trans-Decenoyl-CoA 3-trans-Decenoyl-coenzyme A trans-3-Decenoyl-coenzyme A trans-Dec-3-enoyl-coenzyme A (e)-S-3-Decenoate (e)-S-3-Decenoate CoA (e)-S-3-Decenoate coenzyme A (e)-S-3-Decenoic acid S-(3E)-3-Decenoate S-(3E)-3-DecenoateCoA S-(3E)-3-Decenoatecoenzyme A S-(3E)-3-Decenoic acid C31H52N7O17P3S 919.768 919.235323499 {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-enoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acid 3-trans-decenoyl-coa 6410-54-4 CCCCCC\C=C\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=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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1 CQGVNMQHZQJNII-ZJZQAHHTSA-N belongs to the class of organic compounds known as 3-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a 3-enoyl chain. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters 3-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 medium-chain fatty acyl-CoA trans-3-enoyl-CoA Solid logp 0.99 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)-2-({[({[(3R)-3-{[2-({2-[(3E)-dec-3-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 CCCCCC\C=C\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=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/h9-10,18-20,24-26,30,41-42H,4-8,11-17H2,1-3H3,(H,33,39)(H,34,43)(H,47,48)(H,49,50)(H2,32,35,36)(H2,44,45,46)/b10-9+/t20-,24-,25-,26+,30-/m1/s1 ChemAxon inchikey CQGVNMQHZQJNII-ZJZQAHHTSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 210.16 ChemAxon polarizability 85.92 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 Specdb::MsMs 287815 Specdb::MsMs 287816 Specdb::MsMs 287817 Specdb::MsMs 326752 Specdb::MsMs 326753 Specdb::MsMs 326754 Specdb::MsMs 2422335 Specdb::MsMs 2422336 Specdb::MsMs 2422337 Specdb::MsMs 2513986 Specdb::MsMs 2513987 Specdb::MsMs 2513988 Specdb::NmrOneD 109538 Specdb::NmrOneD 109539 Specdb::NmrOneD 109540 Specdb::NmrOneD 109541 Specdb::NmrOneD 109542 Specdb::NmrOneD 109543 Specdb::NmrOneD 109544 Specdb::NmrOneD 109545 Specdb::NmrOneD 109546 Specdb::NmrOneD 109547 Specdb::NmrOneD 109548 Specdb::NmrOneD 109549 Specdb::NmrOneD 109550 Specdb::NmrOneD 109551 Specdb::NmrOneD 109552 Specdb::NmrOneD 109553 Specdb::NmrOneD 109554 Specdb::NmrOneD 109555 Specdb::NmrOneD 109556 Specdb::NmrOneD 109557 FDB022862 13148715 16019966 29126 6504 Kunau, W. H.; Dommes, V.; Dommes, P. Degradation of unsaturated fatty acids. 4-Enoyl-CoA reductase: purification, characterization and physiological function. Progress in Lipid Research (1981), 20(1-4), 327-30.