1.0 2018-06-25 21:50:46 UTC 2020-05-05 18:38:38 UTC BMDB0062101 BMDB62101 Isobutyrylcarnitine Isobutyrylcarnitine 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. Isobutyrylcarnitine is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isobutyryl-1-carnitine (R)-Isobutyrylcarnitine iso-Butyryl-L(-)-carnitin Isobutyryl-carnitine Isobutyryl-L-(-)-carnitine Isobutyryl-L-carnitine Isobutyrylcarnitine O-Isobutanoyl-(R)-carnitine O-Isobutyryl-L-carnitine C11H22NO4 232.299 232.154334613 [(2R)-3-carboxy-2-[(2-methylpropanoyl)oxy]propyl]trimethylazanium isobutyryl-carnitine [H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)C(C)C InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1 LRCNOZRCYBNMEP-SECBINFHSA-O 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 esters Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic cations Organic oxides Organic salts Organopnictogen compounds Tetraalkylammonium salts Acyl-carnitine Aliphatic acyclic compound Amine Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt Aliphatic acyclic compounds water_solubility 1.77e-01 g/l ALOGPS logp -1.79 ALOGPS logp -1.79 ALOGPS logs -3.18 ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 4.27 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac [(2R)-3-carboxy-2-[(2-methylpropanoyl)oxy]propyl]trimethylazanium ChemAxon average_mass 232.299 ChemAxon mono_mass 232.154334613 ChemAxon smiles [H][C@@](CC(O)=O)(C[N+](C)(C)C)OC(=O)C(C)C ChemAxon formula C11H22NO4 ChemAxon inchi InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3/p+1/t9-/m1/s1 ChemAxon inchikey LRCNOZRCYBNMEP-SECBINFHSA-O ChemAxon polar_surface_area 63.6 ChemAxon refractivity 71 ChemAxon polarizability 25.01 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 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 34339 Specdb::CMs 48962 Specdb::NmrTwoD 2089 Specdb::NmrOneD 5281 Specdb::MsMs 892348 Specdb::MsMs 892349 Specdb::MsMs 892350 Specdb::MsMs 1480170 Specdb::MsMs 1480171 Specdb::MsMs 1480172 Liver Metabolomics analysis was performed using GC-MS/LC-MS in multiparous Holstein dairy cows Shahzad K, Lopreiato V, Liang Y, Trevisi E, Osorio JS, Xu C, Loor JJ: Hepatic metabolomics and transcriptomics to study susceptibility to ketosis in response to prepartal nutritional management. J Anim Sci Biotechnol. 2019 Dec 18;10:96. doi: 10.1186/s40104-019-0404-z. eCollection 2019. 31867104 Milk Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8 FDB022213 147286 168380 84838 Kurt J. Boudonck, Matthew W. Mitchell, Jacob Wulff, John A. Ryals. Characterization of the biochemical variability of bovine milk using metabolomics. Metabolomics (2009) 5:375-386 doi: 10.1007/s11306-009-0160-8