1.0 2016-10-03 18:39:37 UTC 2020-06-04 19:23:27 UTC BMDB0013205 BMDB13205 9-Decenoylcarnitine C17H31NO4 313.4323 313.225308485 3-(dec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate 3-(dec-9-enoyloxy)-4-(trimethylammonio)butanoate C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCC=C InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h5,15H,1,6-14H2,2-4H3 GOOOCIIXFLVRAG-UHFFFAOYSA-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 Solid logp -0.97 ALOGPS logs -6.36 ALOGPS logp -0.94 ChemAxon pka_strongest_acidic 4.22 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-(dec-9-enoyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 313.4323 ChemAxon mono_mass 313.225308485 ChemAxon smiles C[N+](C)(C)CC(CC([O-])=O)OC(=O)CCCCCCCC=C ChemAxon formula C17H31NO4 ChemAxon inchi InChI=1S/C17H31NO4/c1-5-6-7-8-9-10-11-12-17(21)22-15(13-16(19)20)14-18(2,3)4/h5,15H,1,6-14H2,2-4H3 ChemAxon inchikey GOOOCIIXFLVRAG-UHFFFAOYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 109.51 ChemAxon polarizability 36.24 ChemAxon rotatable_bond_count 14 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 3279 Specdb::CMs 156731 Specdb::MsMs 2607636 Specdb::MsMs 2607637 Specdb::MsMs 2607638 Specdb::NmrOneD 99198 Specdb::NmrOneD 99199 Specdb::NmrOneD 99200 Specdb::NmrOneD 99201 Specdb::NmrOneD 99202 Specdb::NmrOneD 99203 Specdb::NmrOneD 99204 Specdb::NmrOneD 99205 Specdb::NmrOneD 99206 Specdb::NmrOneD 99207 Specdb::NmrOneD 99208 Specdb::NmrOneD 99209 Specdb::NmrOneD 99210 Specdb::NmrOneD 99211 Specdb::NmrOneD 99212 Specdb::NmrOneD 99213 Specdb::NmrOneD 99214 Specdb::NmrOneD 99215 Specdb::NmrOneD 99216 Specdb::NmrOneD 99217 Blood 0.17 +/- 0.03 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 0.3 +/- 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 Ruminal Fluid 0.2 +/- 0.1 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 0.3 +/- 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 Testis 0.27 +/- 0.04 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 FDB029331 53481651 35032589