1.0 2016-09-30 23:22:13 UTC 2020-04-22 15:17:30 UTC BMDB0006464 BMDB06464 Elaidic carnitine C25H47NO4 425.645 425.350508997 3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate elaidic carnitine CCCCCCCC\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+ IPOLTUVFXFHAHI-OUKQBFOZSA-N belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Acyl carnitines Amines Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds O-octadecenoylcarnitine Solid logp 2.02 ALOGPS logs -7.87 ALOGPS logp 2.56 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-[(9E)-octadec-9-enoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 425.645 ChemAxon mono_mass 425.350508997 ChemAxon smiles CCCCCCCC\C=C\CCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C25H47NO4 ChemAxon inchi InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h12-13,23H,5-11,14-22H2,1-4H3/b13-12+ ChemAxon inchikey IPOLTUVFXFHAHI-OUKQBFOZSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 147.4 ChemAxon polarizability 53.39 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 295498 Specdb::MsMs 295499 Specdb::MsMs 295500 Specdb::MsMs 336511 Specdb::MsMs 336512 Specdb::MsMs 336513 Specdb::MsMs 3087880 Specdb::MsMs 3087881 Specdb::MsMs 3087882 Specdb::CMs 13402 Specdb::CMs 148080 FDB023924 34999875 53477837 86038 2614377