1.0 2016-10-03 18:39:11 UTC 2020-06-04 19:10:22 UTC BMDB0013328 BMDB13328 Pimelylcarnitine Heptanedioylcarnitine Pimelyl-L-carnitine (4S)-4-[(6-Carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoic acid C14H25NO6 303.3514 303.168187537 (4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate (4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylammonio)butanoate C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCC(O)=O InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1 AUWRHMAICBSXMC-NSHDSACASA-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 Solid logp -0.84 ALOGPS logs -4.26 ALOGPS logp -3 ChemAxon pka_strongest_acidic 3.53 ChemAxon pka_strongest_basic -7.2 ChemAxon iupac (4S)-4-[(6-carboxyhexanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 303.3514 ChemAxon mono_mass 303.168187537 ChemAxon smiles C[N+](C)(C)[C@H](CCC([O-])=O)OC(=O)CCCCCC(O)=O ChemAxon formula C14H25NO6 ChemAxon inchi InChI=1S/C14H25NO6/c1-15(2,3)11(9-10-13(18)19)21-14(20)8-6-4-5-7-12(16)17/h11H,4-10H2,1-3H3,(H-,16,17,18,19)/t11-/m0/s1 ChemAxon inchikey AUWRHMAICBSXMC-NSHDSACASA-N ChemAxon polar_surface_area 103.73 ChemAxon refractivity 97.27 ChemAxon polarizability 32.37 ChemAxon rotatable_bond_count 12 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 2652 Specdb::CMs 40119 Specdb::NmrOneD 308911 Specdb::NmrOneD 308912 Specdb::NmrOneD 308913 Specdb::NmrOneD 308914 Specdb::NmrOneD 308915 Specdb::NmrOneD 308916 Specdb::NmrOneD 308917 Specdb::NmrOneD 308918 Specdb::NmrOneD 308919 Specdb::NmrOneD 308920 Specdb::NmrOneD 308921 Specdb::NmrOneD 308922 Specdb::NmrOneD 308923 Specdb::NmrOneD 308924 Specdb::NmrOneD 308925 Specdb::NmrOneD 308926 Specdb::NmrOneD 308927 Specdb::NmrOneD 308928 Specdb::NmrOneD 308929 Specdb::NmrOneD 308930 Specdb::MsMs 317245 Specdb::MsMs 317246 Specdb::MsMs 317247 Specdb::MsMs 363673 Specdb::MsMs 363674 Specdb::MsMs 363675 Blood 0.04 +/- 0.04 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 Blood 0.01-0.02 uM By LC-MS/MS Sadri H, von Soosten D, Meyer U, Kluess J, Danicke S, Saremi B, Sauerwein H: Plasma amino acids and metabolic profiling of dairy cows in response to a bolus duodenal infusion of leucine. PLoS One. 2017 Apr 28;12(4):e0176647. doi: 10.1371/journal.pone.0176647. eCollection 2017. 28453535 Liver 0.14 +/- 0.11 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 0.1 +/- 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 0.05 +/- 0.02 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 0.01 +/- * 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 0.029 +/- 0.021 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 0.14 +/- 0.11 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 0.1 +/- 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 FDB029388 53481675