1.0 2016-09-30 23:06:54 UTC 2020-04-22 15:13:00 UTC BMDB0003945 BMDB03945 (2E)-Hexadecenoyl-CoA (e)-C16:1 N-14-CoA (e)-Hexadec-2-enoyl-CoA tetraanion (e)-Hexadec-2-enoyl-coenzyme A tetraanion (e)-Hexadec-2-enoyl-coenzyme A(4-) trans-2-Hexadecenoyl-CoA(4-) trans-2-Hexadecenoyl-coenzyme A tetraanion trans-2-Hexadecenoyl-coenzyme A(4-) trans-C16:1 N-14-CoA trans-Hexadec-2-enoyl-CoA(4-) (2E)-Hexadecenoyl-coenzyme A trans-2-Hexadecenoyl-CoA trans-2-Hexadecenoyl-coenzyme A C37H64N7O17P3S 1003.93 1003.329225797 {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexadec-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 [5-(6-aminopurin-9-yl)-2-{[({3-[(2-{[2-(hexadec-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-4-hydroxyoxolan-3-yl]oxyphosphonic acid 4460-95-1 CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) JUPAQFRKPHPXLD-UHFFFAOYSA-N belongs to the class of organic compounds known as long-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a long-chain 2-enoyl chain of 13 to 21 carbon atoms. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl thioesters Long-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 Oxolanes Pentose phosphates Primary aromatic amines Purine ribonucleoside diphosphates Ribonucleoside 3'-phosphates Secondary alcohols Secondary carboxylic acid amides Sulfenyl compounds 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 Oxolane Pentose monosaccharide Pentose phosphate Pentose-5-phosphate Phosphoric acid ester Primary amine Primary aromatic 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 Thiocarboxylic acid ester Thiocarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 2.38 ALOGPS logs -2.88 ALOGPS logp 0.83 ChemAxon pka_strongest_acidic 0.82 ChemAxon pka_strongest_basic 4.01 ChemAxon iupac {[5-(6-amino-9H-purin-9-yl)-2-[({[({3-[(2-{[2-(hexadec-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 1003.93 ChemAxon mono_mass 1003.329225797 ChemAxon smiles CCCCCCCCCCCCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N ChemAxon formula C37H64N7O17P3S ChemAxon inchi InChI=1S/C37H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-28(46)65-21-20-39-27(45)18-19-40-35(49)32(48)37(2,3)23-58-64(55,56)61-63(53,54)57-22-26-31(60-62(50,51)52)30(47)36(59-26)44-25-43-29-33(38)41-24-42-34(29)44/h16-17,24-26,30-32,36,47-48H,4-15,18-23H2,1-3H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52) ChemAxon inchikey JUPAQFRKPHPXLD-UHFFFAOYSA-N ChemAxon polar_surface_area 363.63 ChemAxon refractivity 237.74 ChemAxon polarizability 100.03 ChemAxon rotatable_bond_count 33 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 Long Chain Saturated Fatty Acids SMP0087267 Specdb::MsMs 1331350 Specdb::MsMs 1331351 Specdb::MsMs 1331352 Specdb::MsMs 1445611 Specdb::MsMs 1445612 Specdb::MsMs 1445613 Specdb::MsMs 3047514 Specdb::MsMs 3047515 Specdb::MsMs 3047516 Specdb::MsMs 3095518 Specdb::MsMs 3095519 Specdb::MsMs 3095520 FDB023264 4292824 5118010 C05272 61526 45474 Al-Arif, Adhid; Blecher, Melvin. Chemical synthesis of carnitine and coenzyme A esters of the b-substituted intermediates of hexadecanoic acid metabolism. Biochimica et Biophysica Acta, Lipids and Lipid Metabolism (1971), 248(3), 416-29.