1.0 2011-09-21 00:08:21 UTC 2018-05-29 01:52:44 UTC FDB022090 3-Methylglutaconic acid 3-Methylglutaconic acid is an intermediate (as the CoA thioester) in the leucine degradative pathway as well as the mevalonate shunt, a pathway that links isoprenoid metabolism with mitochondrial acetyl-CoA metabolism. (PMID: 7603789) 3-methylglutaconyl-CoA hydratase is involved in the metabolism process of 3-methylglutaconic acid. 3-Methylglutaconic acid accumulates in patients with a deficiency of this enzyme and a large amount of 3-methylglutaconic acid appear in urine. [HMDB] 3-Methylglutaconate 3-Methylglutaconic acid b-Methylglutaconate b-Methylglutaconic acid beta-Methylglutaconate beta-Methylglutaconic acid C6H8O4 144.1253 144.042258744 (2E)-3-methylpent-2-enedioic acid β-methylglutaconic acid 5746-90-7 C\C(CC(O)=O)=C/C(O)=O InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ WKRBKYFIJPGYQC-DUXPYHPUSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Methyl-branched fatty acids Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Dicarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Unsaturated fatty acids Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Hydrocarbon derivative Methyl-branched fatty acid Organic oxide Organic oxygen compound Organooxygen compound Unsaturated fatty acid Dicarboxylic acids dicarboxylic acid Solid logp 0.37 ALOGPS logs -1.22 ALOGPS solubility 8.69e+00 g/l ALOGPS logp 0.29 ChemAxon pka_strongest_acidic 3.85 ChemAxon iupac (2E)-3-methylpent-2-enedioic acid ChemAxon average_mass 144.1253 ChemAxon mono_mass 144.042258744 ChemAxon smiles C\C(CC(O)=O)=C/C(O)=O ChemAxon formula C6H8O4 ChemAxon inchi InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ ChemAxon inchikey WKRBKYFIJPGYQC-DUXPYHPUSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 33.51 ChemAxon polarizability 13.27 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 27 Specdb::MsIr 66 Specdb::MsIr 596 Specdb::MsIr 597 Specdb::MsIr 598 Specdb::MsMs 89205 Specdb::MsMs 89206 Specdb::MsMs 89207 Specdb::MsMs 152079 Specdb::MsMs 152080 Specdb::MsMs 152081 Specdb::MsMs 2254652 Specdb::MsMs 2255930 Specdb::MsMs 2256581 Specdb::MsMs 2258000 Specdb::MsMs 2258561 Specdb::MsMs 2260024 Specdb::MsMs 2783158 Specdb::MsMs 2783159 Specdb::MsMs 2783160 Specdb::MsMs 2921797 Specdb::MsMs 2921798 Specdb::MsMs 2921799 Specdb::CMs 25899 Specdb::CMs 37592 Specdb::CMs 173629 Specdb::CMs 1064815 Specdb::CMs 1064817 Specdb::CMs 1064819 Specdb::CMs 1064821 Specdb::CMs 1064822 Specdb::NmrOneD 255988 Specdb::NmrOneD 255989 Specdb::NmrOneD 255990 Specdb::NmrOneD 255991 Specdb::NmrOneD 255992 Specdb::NmrOneD 255993 Specdb::NmrOneD 255994 Specdb::NmrOneD 255995 Specdb::NmrOneD 255996 Specdb::NmrOneD 255997 Specdb::NmrOneD 255998 Specdb::NmrOneD 255999 Specdb::NmrOneD 256000 Specdb::NmrOneD 256001 Specdb::NmrOneD 256002 Specdb::NmrOneD 256003 Specdb::NmrOneD 256004 Specdb::NmrOneD 256005 Specdb::NmrOneD 256006 Specdb::NmrOneD 256007 HMDB00522 #<Reference:0x000055ce31903d78> #<Reference:0x000055ce31903bc0> #<Reference:0x000055ce31903a08> #<Reference:0x000055ce31903850> #<Reference:0x000055ce31903698> #<Reference:0x000055ce319034e0> 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 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