1.0 2011-09-21 00:21:32 UTC 2015-07-21 06:57:25 UTC FDB022907 3-Hydroxyisoheptanoic acid 3-Hydroxyisoheptanoic acid is a metabolite found in patients with isovaleric acidemia, an autosomal recessive genetic disorder of the enzyme isovaleryl-CoA dehydrogenase (PMID 7237839). Isovaleric acidemia is closely related to the genetic metabolic disorder Maple syrup urine disease. [HMDB] 3-Hydroxy-5-methylhexanoate 3-Hydroxy-5-methylhexanoic acid 3-Hydroxyisoheptanoate 3-Hydroxyisoheptanoic acid C7H14O3 146.1843 146.094294314 3-hydroxy-5-methylhexanoic acid 3-hydroxyisoheptanoic acid 40309-49-7 CC(C)CC(O)CC(O)=O InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) SCAWECGFPWPHAR-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain. Medium-chain hydroxy acids and derivatives Organic compounds Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Aliphatic acyclic compounds Beta hydroxy acids and derivatives Branched fatty acids Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Aliphatic acyclic compound Beta-hydroxy acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Solid logp 0.92 ALOGPS logs -0.47 ALOGPS solubility 4.90e+01 g/l ALOGPS logp 0.87 ChemAxon pka_strongest_acidic 4.77 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac 3-hydroxy-5-methylhexanoic acid ChemAxon average_mass 146.1843 ChemAxon mono_mass 146.094294314 ChemAxon smiles CC(C)CC(O)CC(O)=O ChemAxon formula C7H14O3 ChemAxon inchi InChI=1S/C7H14O3/c1-5(2)3-6(8)4-7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10) ChemAxon inchikey SCAWECGFPWPHAR-UHFFFAOYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 37.14 ChemAxon polarizability 15.82 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13095 Specdb::CMs 38316 Specdb::CMs 158757 Specdb::MsIr 1684 Specdb::MsIr 1685 Specdb::MsIr 1686 Specdb::MsMs 294772 Specdb::MsMs 294773 Specdb::MsMs 294774 Specdb::MsMs 335581 Specdb::MsMs 335582 Specdb::MsMs 335583 Specdb::MsMs 3043618 Specdb::MsMs 3043619 Specdb::MsMs 3043620 Specdb::MsMs 3099745 Specdb::MsMs 3099746 Specdb::MsMs 3099747 Specdb::NmrOneD 10262 Specdb::NmrOneD 10263 Specdb::NmrOneD 10264 Specdb::NmrOneD 10265 Specdb::NmrOneD 10266 Specdb::NmrOneD 10267 Specdb::NmrOneD 10268 Specdb::NmrOneD 10269 Specdb::NmrOneD 10270 Specdb::NmrOneD 10271 Specdb::NmrOneD 10272 Specdb::NmrOneD 10273 Specdb::NmrOneD 10274 Specdb::NmrOneD 10275 Specdb::NmrOneD 10276 Specdb::NmrOneD 10277 Specdb::NmrOneD 10278 Specdb::NmrOneD 10279 Specdb::NmrOneD 10280 Specdb::NmrOneD 10281 HMDB02207 #<Reference:0x000055ce32470670> #<Reference:0x000055ce324704b8> 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