1.0 2016-10-03 18:39:38 UTC 2020-06-04 19:26:17 UTC BMDB0013326 BMDB13326 trans-2-Dodecenoylcarnitine trans-2-Dodecenoylcarnitine belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. trans-2-Dodecenoylcarnitine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (4S)-4-[(2E)-Dodec-2-enoyloxy]-4-(trimethylazaniumyl)butanoic acid C19H35NO4 341.492 341.256608611 (4S)-4-[(2E)-dodec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate (4S)-4-[(2E)-dodec-2-enoyloxy]-4-(trimethylammonio)butanoate CCCCCCCCC\C=C\C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1 JEOZLTJHDSKQIT-CLVCIHKQSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty acid esters Carbonyl compounds Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp 0.16 ALOGPS logs -7.07 ALOGPS logp 0.81 ChemAxon pka_strongest_acidic 4.13 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (4S)-4-[(2E)-dodec-2-enoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 341.492 ChemAxon mono_mass 341.256608611 ChemAxon smiles CCCCCCCCC\C=C\C(=O)O[C@@H](CCC([O-])=O)[N+](C)(C)C ChemAxon formula C19H35NO4 ChemAxon inchi InChI=1S/C19H35NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(20(2,3)4)15-16-18(21)22/h13-14,17H,5-12,15-16H2,1-4H3/b14-13+/t17-/m0/s1 ChemAxon inchikey JEOZLTJHDSKQIT-CLVCIHKQSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 119.7 ChemAxon polarizability 41.08 ChemAxon rotatable_bond_count 15 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 160583 Specdb::MsMs 1271794 Specdb::MsMs 1271795 Specdb::MsMs 1271796 Specdb::MsMs 1386799 Specdb::MsMs 1386800 Specdb::MsMs 1386801 Specdb::MsMs 2359335 Specdb::MsMs 2359336 Specdb::MsMs 2359337 Specdb::MsMs 2605837 Specdb::MsMs 2605838 Specdb::MsMs 2605839 Blood 0.084 +/- 0.014 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 0.3 +/- 0.1 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 0.12 +/- 0.03 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 Milk 0.26 +/- 0.03 uM Commercial 1% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.28 +/- 0.01 uM Commercial 2% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.30 +/- 0.01 uM Commercial 3.25% milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Milk 0.250 +/- 0.00 uM Commercial skim milk by LC-HRMS Foroutan A, Guo AC, Vazquez-Fresno R, Lipfert M, Zhang L, Zheng J, Badran H, Budinski Z, Mandal R, Ametaj BN, Wishart DS: Chemical Composition of Commercial Cow's Milk. J Agric Food Chem. 2019 Apr 17. doi: 10.1021/acs.jafc.9b00204. 30994344 Ruminal Fluid 0.1 +/- 0.02 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 0.11 +/- 0.02 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 0.13 +/- 0.01 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 30776709 53481671 89717 A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation)