1.0 2016-09-30 22:54:39 UTC 2020-06-04 19:21:50 UTC BMDB0002366 BMDB02366 Tiglylcarnitine (R)-Tiglyl-carnitine O-Tiglylcarnitine O-Tiglyl-L-carnitine Tiglyl carnitine Tiglylcarnitine C12H21NO4 243.303 243.14705816 (3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate (3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylammonio)butanoate 64681-36-3 C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1 WURBQCVBQNMUQT-OLKPEBQYSA-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 Branched fatty acids 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 Branched fatty acid 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-tiglylcarnitine Solid logp -1.89 ALOGPS logs -4.10 ALOGPS logp -2.7 ChemAxon pka_strongest_acidic 4.3 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (3R)-3-{[(2E)-2-methylbut-2-enoyl]oxy}-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 243.303 ChemAxon mono_mass 243.14705816 ChemAxon smiles C\C=C(/C)C(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C12H21NO4 ChemAxon inchi InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h6,10H,7-8H2,1-5H3/b9-6+/t10-/m1/s1 ChemAxon inchikey WURBQCVBQNMUQT-OLKPEBQYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 87.32 ChemAxon polarizability 26.09 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::MsMs 2472471 Specdb::MsMs 2472472 Specdb::MsMs 2472473 Specdb::CMs 170970 Specdb::NmrOneD 149260 Specdb::NmrOneD 149261 Specdb::NmrOneD 149262 Specdb::NmrOneD 149263 Specdb::NmrOneD 149264 Specdb::NmrOneD 149265 Specdb::NmrOneD 149266 Specdb::NmrOneD 149267 Specdb::NmrOneD 149268 Specdb::NmrOneD 149269 Specdb::NmrOneD 149270 Specdb::NmrOneD 149271 Specdb::NmrOneD 149272 Specdb::NmrOneD 149273 Specdb::NmrOneD 149274 Specdb::NmrOneD 149275 Specdb::NmrOneD 149276 Specdb::NmrOneD 149277 Specdb::NmrOneD 149278 Specdb::NmrOneD 149279 Blood 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 Liver 0.022 +/- 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 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 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Ruminal Fluid 0.033 +/- 0.012 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 0.03 +/- 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 Ruminal Fluid 0.053 +/- 0.012 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. 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 0.021 +/- 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 FDB022980 34999729 91825636 85520