1.0 2011-09-21 00:07:01 UTC 2015-07-21 06:56:56 UTC FDB022015 3-Oxoadipic acid 3-Oxoadipic acid is a regularly occurring Adipic dicarboxylic acid human metabolite found occasionally in biofluids of healthy individuals. (PMIDs 8340451, 1769109, 2338430) Increased amounts of 3-Oxoadipic acid are excreted after ingestion of Sebacic acid, supporting the hypothesis that dicarboxylic acids are degraded by ordinary beta-oxidation. (PMID 3220884) [HMDB] 3-keto-Adipate 3-keto-Adipic acid 3-Ketoadipate 3-Ketoadipic acid 3-Oxoadipate 3-Oxoadipic acid 3-Oxohexanedioate 3-Oxohexanedioic acid b-Ketoadipate b-Ketoadipic acid b-Oxoadipate b-Oxoadipic acid beta-Ketoadipate beta-Ketoadipic acid beta-Oxoadipate beta-Oxoadipic acid β-ketoadipate β-ketoadipic acid β-oxoadipate β-oxoadipic acid C6H8O5 160.1247 160.037173366 3-oxohexanedioic acid 3-oxoadipic acid 689-31-6 OC(=O)CCC(=O)CC(O)=O InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) RTGHRDFWYQHVFW-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain. Medium-chain keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Medium-chain keto acids and derivatives Aliphatic acyclic compounds 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Dicarboxylic acids and derivatives Gamma-keto acids and derivatives Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Gamma-keto acid Hydrocarbon derivative Ketone Medium-chain keto acid Organic oxide Organic oxygen compound Organooxygen compound Dicarboxylic acids oxo dicarboxylic acid Solid logp -0.64 ALOGPS logs -0.64 ALOGPS solubility 3.71e+01 g/l ALOGPS logp -0.18 ChemAxon pka_strongest_acidic 3.47 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 3-oxohexanedioic acid ChemAxon average_mass 160.1247 ChemAxon mono_mass 160.037173366 ChemAxon smiles OC(=O)CCC(=O)CC(O)=O ChemAxon formula C6H8O5 ChemAxon inchi InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) ChemAxon inchikey RTGHRDFWYQHVFW-UHFFFAOYSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 33.43 ChemAxon polarizability 13.91 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::NmrTwoD 1298 Specdb::MsIr 475 Specdb::MsIr 476 Specdb::MsIr 477 Specdb::NmrOneD 1355 Specdb::NmrOneD 166635 Specdb::MsMs 606 Specdb::MsMs 607 Specdb::MsMs 608 Specdb::MsMs 307297 Specdb::MsMs 307298 Specdb::MsMs 307299 Specdb::MsMs 351217 Specdb::MsMs 351218 Specdb::MsMs 351219 Specdb::MsMs 2457113 Specdb::MsMs 2457114 Specdb::MsMs 2457115 Specdb::MsMs 2481610 Specdb::MsMs 2481611 Specdb::MsMs 2481612 Specdb::CMs 547 Specdb::CMs 548 Specdb::CMs 18611 Specdb::CMs 30913 Specdb::CMs 30914 Specdb::CMs 37498 Specdb::CMs 173748 Specdb::CMs 1060456 Specdb::CMs 1060458 Specdb::CMs 1060459 Specdb::CMs 1060461 Specdb::CMs 1060463 Specdb::CMs 1060465 Specdb::CMs 1060467 Specdb::CMs 1060469 Specdb::CMs 1060470 Specdb::CMs 1060472 Specdb::CMs 1060474 Specdb::CMs 1060476 Specdb::CMs 1060478 Specdb::CMs 1060479 Specdb::CMs 1060481 Specdb::CMs 1060483 Specdb::CMs 1060485 HMDB00398 15775 #<Reference:0x000055ce33201f28> 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