1.0 2016-09-30 23:21:25 UTC 2020-06-04 19:09:53 UTC BMDB0006317 BMDB06317 trans-Hexadec-2-enoyl carnitine trans-2-Hexadecenoyl-carnitine (2E)-Hexadecenoyl-carnitine C23H43NO4 397.5918 397.319208869 3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate 3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylammonio)butanoate CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h17-18,21H,5-16,19-20H2,1-4H3/b18-17+ SOYNLLDADLOGAM-ISLYRVAYSA-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 salts Carboxylic acids Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Enoate ester 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-hexadecenoylcarnitine Solid logp 1.44 ALOGPS logs -7.68 ALOGPS logp 2.26 ChemAxon pka_strongest_acidic 4.17 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 3-[(2E)-hexadec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 397.5918 ChemAxon mono_mass 397.319208869 ChemAxon smiles CCCCCCCCCCCCC\C=C\C(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C23H43NO4 ChemAxon inchi InChI=1S/C23H43NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h17-18,21H,5-16,19-20H2,1-4H3/b18-17+ ChemAxon inchikey SOYNLLDADLOGAM-ISLYRVAYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 138.17 ChemAxon polarizability 49.17 ChemAxon rotatable_bond_count 19 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::CMs 11705 Specdb::CMs 138016 Specdb::CMs 145750 Specdb::MsMs 291859 Specdb::MsMs 291860 Specdb::MsMs 291861 Specdb::MsMs 331870 Specdb::MsMs 331871 Specdb::MsMs 331872 Specdb::MsMs 2588464 Specdb::MsMs 2588465 Specdb::MsMs 2588466 Blood 0.029 +/- 0.003 uM By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Liver 0.032 +/- 0.003 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Longissimus Thoracis Muscle 0.032 +/- 0.004 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Ruminal Fluid 0.023 +/- 0.004 uM By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Semimembranosus Muscle 0.032 +/- 0.004 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 Testis 0.032 +/- 0.003 nmol/g of tissue By LC-MS/MS Aidin Foroutan, Carolyn Fitzsimmons, Rupasri Mandal, Hamed Piri‐Moghadam, Jiamin Zheng, AnChi Guo, Carin Li, Le Luo Guan and David S. Wishart. The Bovine Metabolome. Metabolites 2020, 10, 233; doi:10.3390/metabo10060233 26948132 FDB023884 53477817 86031 2734943