1.02011-09-21 00:08:12 UTC2015-10-09 22:33:05 UTCFDB0220803-Oxocholic acidA 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 acid3-Oxocholate3-Oxocholic acid7,12-Dihydroxy-3-oxocholanate7,12-Dihydroxy-3-oxocholanic acid7a,12a-dihydroxy-3-oxo-5b-cholan-24-oate7a,12a-dihydroxy-3-oxo-5b-cholan-24-oic acid7alpha,12alpha-Dihydroxy-3-oxo-cholanoate7alpha,12alpha-Dihydroxy-3-oxo-cholanoic acidC24H38O5406.5555406.271924326(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 acid2304-89-4[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)=OInChI=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/s1OEKUSRBIIZNLHZ-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 derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesBile acids, alcohols and derivativesAliphatic homopolycyclic compounds12-hydroxysteroids3-oxo-5-beta-steroids7-hydroxysteroidsCarboxylic acidsCyclic alcohols and derivativesCyclic ketonesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesSecondary alcohols12-hydroxysteroid3-oxo-5-beta-steroid3-oxosteroid7-hydroxysteroidAlcoholAliphatic homopolycyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeCyclic alcoholCyclic ketoneDihydroxy bile acid, alcohol, or derivativesHydrocarbon derivativeHydroxysteroidKetoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundOxosteroidSecondary alcoholSolidlogp2.24logs-4.00solubility4.10e-02 g/llogp2.69pka_strongest_acidic4.48pka_strongest_basic-0.18iupac(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 acidaverage_mass406.5555mono_mass406.271924326smiles[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)=OformulaC24H38O5inchiInChI=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/s1inchikeyOEKUSRBIIZNLHZ-ZHDFXGGTSA-Npolar_surface_area94.83refractivity109.76polarizability46.19rotatable_bond_count4acceptor_count5donor_count3physiological_charge-1formal_charge0Specdb::CMs11010Specdb::CMs37576Specdb::MsMs290278Specdb::MsMs290279Specdb::MsMs290280Specdb::MsMs329923Specdb::MsMs329924Specdb::MsMs329925HMDB00502#<Reference:0x0000555673ad2068>#<Reference:0x0000555673ad1de8>AnatidaeType 1specificAnatidae8830BeefaloType 1specificBos taurus X Bison bison297284BisonType 1specificBison bison9901BuffaloType 1specificBubalus bubalis89462Cattle (Beef, Veal)Type 1specificBos taurus9913ChickenType 1specificGallus gallus9031Columbidae (Dove, Pigeon)Type 1specificColumbidae8930DeerType 1specificCervidae9850Domestic goatType 1specificCapra aegagrus hircus9925Domestic pigType 1specificSus scrofa domestica9825ElkType 1specificCervus canadensis1574408EmuType 1specificDromaius novaehollandiae8790European rabbitType 1specificOryctolagus9984Greylag gooseType 1specificAnser anser8843Guinea henType 1specificNumida meleagris8996HorseType 1specificEquus caballus9796Mallard duckType 1specificAnas platyrhynchos8839Mountain hareType 1specificLepus timidus62621Mule deerType 1specificOdocoileus9871OstrichType 1specificStruthio camelus8801PheasantType 1specificPhasianus colchicus9054QuailType 1specificPhasianidae9005RabbitType 1specificLeporidae9979Rock ptarmiganType 1specificLagopus muta64668Sheep (Mutton, Lamb)Type 1specificOvis aries9940SquabType 1specificColumba8931TurkeyType 1specificMeleagris gallopavo9103Velvet duckType 1specificMelanitta fusca371864Wild boarType 1specificSus scrofa9823