1.0 2016-10-03 18:39:04 UTC 2020-06-04 19:14:32 UTC BMDB0013126 BMDB13126 Butenylcarnitine Butenyl-L-carnitine C11H19NO4 229.2729 229.131408101 (3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylazaniumyl)butanoate (3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylammonio)butanoate C\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1 HQDBMDGXEZLSNK-CYNONHLPSA-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 Solid logp -2.08 ALOGPS logs -3.75 ALOGPS logp -3.1 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (3S)-3-[(2E)-but-2-enoyloxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 229.2729 ChemAxon mono_mass 229.131408101 ChemAxon smiles C\C=C\C(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C11H19NO4 ChemAxon inchi InChI=1S/C11H19NO4/c1-5-6-11(15)16-9(7-10(13)14)8-12(2,3)4/h5-6,9H,7-8H2,1-4H3/b6-5+/t9-/m0/s1 ChemAxon inchikey HQDBMDGXEZLSNK-CYNONHLPSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 82.96 ChemAxon polarizability 24.07 ChemAxon rotatable_bond_count 7 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 21806 Specdb::CMs 154677 Specdb::MsMs 314452 Specdb::MsMs 314453 Specdb::MsMs 314454 Specdb::MsMs 360202 Specdb::MsMs 360203 Specdb::MsMs 360204 Specdb::MsMs 3100294 Specdb::MsMs 3100295 Specdb::MsMs 3100296 Specdb::NmrOneD 98838 Specdb::NmrOneD 98839 Specdb::NmrOneD 98840 Specdb::NmrOneD 98841 Specdb::NmrOneD 98842 Specdb::NmrOneD 98843 Specdb::NmrOneD 98844 Specdb::NmrOneD 98845 Specdb::NmrOneD 98846 Specdb::NmrOneD 98847 Specdb::NmrOneD 98848 Specdb::NmrOneD 98849 Specdb::NmrOneD 98850 Specdb::NmrOneD 98851 Specdb::NmrOneD 98852 Specdb::NmrOneD 98853 Specdb::NmrOneD 98854 Specdb::NmrOneD 98855 Specdb::NmrOneD 98856 Specdb::NmrOneD 98857 Blood 0.017 +/- 0.002 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 0.08 +/- 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 Longissimus Thoracis Muscle 0.07 +/- 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 Ruminal Fluid 0.037 +/- 0.002 uM Samples have been collected from 8 healthy primiparous Holstein cow, no barley grains in diet. Metabolite measured DFI-MS/MS. Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 0.017 +/- 0.002 uM Fozia Saleem, Souhaila Bouatra, An Chi Guo, Nikolaos Psychogios, Rupasri Mandal, Suzanna M. Dunn, Burim N. Ametaj, David S. Wishart. The Bovine Ruminal Fluid Metabolome. Metabolomics (2013) 9:360–378. Ruminal Fluid 0.04 +/- 0.01 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 0.08 +/- 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 Testis 0.02 +/- 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 FDB029299 30776694 53481699