1.0 2020-01-31 17:06:27 UTC 2020-06-04 19:08:41 UTC BMDB0063643 BMDB63643 Dodecanedioylcarnitine Dodecanedioyl-L-carnitine (4S)-4-[(11-Carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid C19H35NO6 373.4843 373.246437857 (4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate (4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylammonio)butanoate C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1 VJPIDPQNAYWULC-INIZCTEOSA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Tricarboxylic acids and derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Fatty acid esters Hydrocarbon derivatives Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid ester Carboxylic acid salt Fatty acid ester Fatty acyl Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Tetraalkylammonium salt Tricarboxylic acid or derivatives Aliphatic acyclic compounds logp 0.23 ALOGPS logs -5.43 ALOGPS logp -0.74 ChemAxon pka_strongest_acidic 4.11 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (4S)-4-[(11-carboxyundecanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 373.4843 ChemAxon mono_mass 373.246437857 ChemAxon smiles C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCCCCCCC(O)=O ChemAxon formula C19H35NO6 ChemAxon inchi InChI=1S/C19H35NO6/c1-20(2,3)16(14-15-18(23)24)26-19(25)13-11-9-7-5-4-6-8-10-12-17(21)22/h16H,4-15H2,1-3H3,(H-,21,22,23,24)/t16-/m0/s1 ChemAxon inchikey VJPIDPQNAYWULC-INIZCTEOSA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 120.27 ChemAxon polarizability 42.88 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 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 9353 Specdb::CMs 40118 Specdb::CMs 175013 Specdb::MsMs 286648 Specdb::MsMs 286649 Specdb::MsMs 286650 Specdb::MsMs 325285 Specdb::MsMs 325286 Specdb::MsMs 325287 Specdb::MsMs 2826814 Specdb::MsMs 2826815 Specdb::MsMs 2826816 Specdb::MsMs 2856156 Specdb::MsMs 2856157 Specdb::MsMs 2856158 Specdb::NmrOneD 99578 Specdb::NmrOneD 99579 Specdb::NmrOneD 99580 Specdb::NmrOneD 99581 Specdb::NmrOneD 99582 Specdb::NmrOneD 99583 Specdb::NmrOneD 99584 Specdb::NmrOneD 99585 Specdb::NmrOneD 99586 Specdb::NmrOneD 99587 Specdb::NmrOneD 99588 Specdb::NmrOneD 99589 Specdb::NmrOneD 99590 Specdb::NmrOneD 99591 Specdb::NmrOneD 99592 Specdb::NmrOneD 99593 Specdb::NmrOneD 99594 Specdb::NmrOneD 99595 Specdb::NmrOneD 99596 Specdb::NmrOneD 99597 Blood 0.018 +/- 0.003 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 0.021 +/- 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 Longissimus Thoracis Muscle 0.017 +/- 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 Ruminal Fluid 0.037 +/- 0.012 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 0.016 +/- 0.002 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 0.013 +/- 0.002 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 FDB029387 30776710 53481673