1.0 2011-09-21 00:08:12 UTC 2015-10-09 22:33:05 UTC FDB022080 3-Oxocholic acid A bile acid. Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. [HMDB] (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oate (5beta,7alpha,12alpha)-7,12-dihydroxy-3-oxo-Cholan-24-oic acid 3-Oxocholate 3-Oxocholic acid 7,12-Dihydroxy-3-oxocholanate 7,12-Dihydroxy-3-oxocholanic acid 7a,12a-dihydroxy-3-oxo-5b-cholan-24-oate 7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acid 7alpha,12alpha-Dihydroxy-3-oxo-cholanoate 7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acid C24H38O5 406.5555 406.271924326 (4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 2304-89-4 [H][C@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20-,22+,23+,24-/m1/s1 OEKUSRBIIZNLHZ-ZHDFXGGTSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-oxo-5-beta-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxo-5-beta-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Solid logp 2.24 ALOGPS logs -4.00 ALOGPS solubility 4.10e-02 g/l ALOGPS logp 2.69 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.18 ChemAxon iupac (4R)-4-[(1S,2S,7R,9R,10R,11S,14S,15R,16R)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 406.5555 ChemAxon mono_mass 406.271924326 ChemAxon smiles [H][C@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H38O5 ChemAxon inchi InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16+,17+,18+,19-,20-,22+,23+,24-/m1/s1 ChemAxon inchikey OEKUSRBIIZNLHZ-ZHDFXGGTSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 109.76 ChemAxon polarizability 46.19 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11010 Specdb::CMs 37576 Specdb::MsMs 290278 Specdb::MsMs 290279 Specdb::MsMs 290280 Specdb::MsMs 329923 Specdb::MsMs 329924 Specdb::MsMs 329925 HMDB00502 #<Reference:0x000055ce32831598> #<Reference:0x000055ce32831390> 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