1.0 2011-09-21 00:06:43 UTC 2019-11-26 03:21:00 UTC FDB021996 2-Methylbutyroylcarnitine Usually not detected in normal individuals, the elevation of 2-methylbutyrylcarnitine suggests a deficiency of a dehydrogenase specific for isobutyryl-CoA, important in the differential diagnosis of Branched Chain Organic Acidurias by Analysis of Urinary Organic Acids and Acylcarnitines in Plasma or Dried Blood Spots (The Metabolic and Molecular Bases of Inherited Disease, Chapter 93) [HMDB] (2-methylbutyryl)carnitine 2-Methylbutyroylcarnitine 3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate 3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoic acid L-2-methylbutyrate (3-carboxy-2-hydroxypropyl)trimethyl-hydroxide Ammonium inner salt Methylbutyroyl-carnitine C12H23NO4 245.3153 245.162708229 3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate 2-methylbutyroylcarnitine 31023-25-3 CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 IHCPDBBYTYJYIL-UHFFFAOYSA-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. Acyl carnitines Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Amines Branched fatty acids Carbonyl compounds Carboxylic acid esters Carboxylic acid salts Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives 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 Carboxylic acid salt Dicarboxylic acid or derivatives Hydrocarbon derivative Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organonitrogen compound Organooxygen compound Organopnictogen compound Quaternary ammonium salt Tetraalkylammonium salt C5-acylcarnitine Solid logp -2.00 ALOGPS logs -4.07 ALOGPS solubility 2.54e-02 g/l ALOGPS logp -2.8 ChemAxon pka_strongest_acidic 4.34 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate ChemAxon average_mass 245.3153 ChemAxon mono_mass 245.162708229 ChemAxon smiles CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C12H23NO4 ChemAxon inchi InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 ChemAxon inchikey IHCPDBBYTYJYIL-UHFFFAOYSA-N ChemAxon polar_surface_area 66.43 ChemAxon refractivity 86.44 ChemAxon polarizability 26.51 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 135500 Specdb::CMs 143234 Specdb::MsMs 591 Specdb::MsMs 592 Specdb::MsMs 593 Specdb::MsMs 2751094 Specdb::MsMs 2751095 Specdb::MsMs 2751096 Specdb::NmrTwoD 1292 Specdb::NmrOneD 1350 Specdb::NmrOneD 6662 Specdb::NmrOneD 6663 Specdb::NmrOneD 6664 Specdb::NmrOneD 6665 Specdb::NmrOneD 6666 Specdb::NmrOneD 6667 Specdb::NmrOneD 6668 Specdb::NmrOneD 6669 Specdb::NmrOneD 6670 Specdb::NmrOneD 6671 Specdb::NmrOneD 6672 Specdb::NmrOneD 6673 Specdb::NmrOneD 6674 Specdb::NmrOneD 6675 Specdb::NmrOneD 6676 Specdb::NmrOneD 6677 Specdb::NmrOneD 6678 Specdb::NmrOneD 6679 Specdb::NmrOneD 6680 Specdb::NmrOneD 6681 HMDB00378 #<Reference:0x00007f08bbd31678> #<Reference:0x00007f08bbd314c0> #<Reference:0x00007f08bbd31218> #<Reference:0x00007f08bbd31060> #<Reference:0x00007f08bbd30ea8> #<Reference:0x00007f08bbd30c50> #<Reference:0x00007f08bbd30a48> #<Reference:0x00007f08bbd30890> #<Reference:0x00007f08bbd30688> #<Reference:0x00007f08bbd30430> #<Reference:0x00007f08bbd30278> #<Reference:0x00007f08bbd300c0> #<Reference:0x00007f08bbd2fd78> #<Reference:0x00007f08bbd2fb48> #<Reference:0x00007f08bbd2f990> #<Reference:0x00007f08bbd2f788> Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 3.6 4.5 2.8 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823