1.0 2016-10-03 18:39:35 UTC 2020-06-04 19:41:45 UTC BMDB0013124 BMDB13124 Propenoylcarnitine (3S)-3-(Prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate (3S)-3-(Prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoic acid Propenoyl-L-carnitine C10H17NO4 215.2463 215.115758037 (3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate (3S)-3-(prop-2-enoyloxy)-4-(trimethylammonio)butanoate C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1 YUCNWOKTRWJLGY-QMMMGPOBSA-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 Acrylic acid esters Amines Carbonyl compounds Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acrylic acid ester Acrylic acid or derivatives 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-acyl-L-carnitine O-propenoylcarnitine Solid logp -2.22 ALOGPS logs -3.66 ALOGPS logp -3.5 ChemAxon pka_strongest_acidic 4.13 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (3S)-3-(prop-2-enoyloxy)-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 215.2463 ChemAxon mono_mass 215.115758037 ChemAxon smiles C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)C=C ChemAxon formula C10H17NO4 ChemAxon inchi InChI=1S/C10H17NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h5,8H,1,6-7H2,2-4H3/t8-/m0/s1 ChemAxon inchikey YUCNWOKTRWJLGY-QMMMGPOBSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 77.28 ChemAxon polarizability 21.91 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 15776 Specdb::CMs 174015 Specdb::MsMs 300964 Specdb::MsMs 300965 Specdb::MsMs 300966 Specdb::MsMs 343369 Specdb::MsMs 343370 Specdb::MsMs 343371 Specdb::MsMs 2877368 Specdb::MsMs 2877369 Specdb::MsMs 2877370 Specdb::NmrOneD 98798 Specdb::NmrOneD 98799 Specdb::NmrOneD 98800 Specdb::NmrOneD 98801 Specdb::NmrOneD 98802 Specdb::NmrOneD 98803 Specdb::NmrOneD 98804 Specdb::NmrOneD 98805 Specdb::NmrOneD 98806 Specdb::NmrOneD 98807 Specdb::NmrOneD 98808 Specdb::NmrOneD 98809 Specdb::NmrOneD 98810 Specdb::NmrOneD 98811 Specdb::NmrOneD 98812 Specdb::NmrOneD 98813 Specdb::NmrOneD 98814 Specdb::NmrOneD 98815 Specdb::NmrOneD 98816 Specdb::NmrOneD 98817 Blood 0.029 +/- 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 Liver 0.2 +/- 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 1.8 +/- 0.2 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 0.03 +/- 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 1.8 +/- 0.2 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 0.77 +/- 0.13 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 53481699 30776693 FDB029297 86076