1.0 2016-10-03 18:39:36 UTC 2020-06-04 19:40:00 UTC BMDB0013132 BMDB13132 Hydroxyvalerylcarnitine (3S)-3-[(1,3-Dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoic acid C12H25NO5 263.3306 263.173272915 (3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoate (3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylammonio)butanoate CCC(O)CC(O)O[C@@H](CC([O-])=O)C[N+](C)(C)C InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/t9?,10-,12?/m0/s1 PSRQDLCMEPQOQH-YZRBJQDESA-N belongs to the class of organic compounds known as fatty acids and conjugates. These are aliphatic monocarboxylic acids with a saturated or unsaturated aliphatic tail (with at least 4 Carbon atoms). Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty acids and conjugates Amines Carbonyl compounds Carboxylic acid salts Carboxylic acids Hemiacetals Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organic salts Organic zwitterions Organopnictogen compounds Secondary alcohols Tetraalkylammonium salts Alcohol Aliphatic acyclic compound Amine Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid salt Fatty acid Hemiacetal Hydrocarbon derivative Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Secondary alcohol Tetraalkylammonium salt Aliphatic acyclic compounds Solid logp -2.42 ALOGPS logs -2.14 ALOGPS logp -4.1 ChemAxon pka_strongest_acidic 4.32 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (3S)-3-[(1,3-dihydroxypentyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 263.3306 ChemAxon mono_mass 263.173272915 ChemAxon smiles CCC(O)CC(O)O[C@@H](CC([O-])=O)C[N+](C)(C)C ChemAxon formula C12H25NO5 ChemAxon inchi InChI=1S/C12H25NO5/c1-5-9(14)6-12(17)18-10(7-11(15)16)8-13(2,3)4/h9-10,12,14,17H,5-8H2,1-4H3/t9?,10-,12?/m0/s1 ChemAxon inchikey PSRQDLCMEPQOQH-YZRBJQDESA-N ChemAxon polar_surface_area 89.82 ChemAxon refractivity 88.95 ChemAxon polarizability 28.19 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 5 ChemAxon donor_count 2 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 26435 Specdb::CMs 40065 Specdb::MsMs 324613 Specdb::MsMs 324614 Specdb::MsMs 324615 Specdb::MsMs 373057 Specdb::MsMs 373058 Specdb::MsMs 373059 Blood 0.04 +/- 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 Blood 0.05-0.06 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 0.09 +/- 0.02 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 1.6 +/- 0.4 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 0.027 +/- 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 Semimembranosus Muscle 1.7 +/- 0.4 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 0.08 +/- 0.02 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 FDB029305