1.02011-09-21 00:07:17 UTC2015-07-21 06:56:56 UTCFDB0220301beta,3alpha,7alpha-Trihydroxy-5beta-cholanoic 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]1 beta,3a,7a-Trihydroxy-5b-cholanoate1 beta,3a,7a-Trihydroxy-5b-cholanoic acid1b-Hydroxychenodeoxycholate1b-Hydroxychenodeoxycholic acid1b,3 alpha,7a-Trihydroxy-5b-cholanoate1b,3 alpha,7a-Trihydroxy-5b-cholanoic acid1b,3a,7 alpha-Trihydroxy-5b-cholanoate1b,3a,7 alpha-Trihydroxy-5b-cholanoic acid1b,3a,7a-Trihydroxy-5 beta-cholanoate1b,3a,7a-Trihydroxy-5 beta-cholanoic acid1b,3a,7a-Trihydroxy-5b-cholan-24-oate1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid1b,3a,7a-Trihydroxy-5b-cholanoate1b,3a,7a-Trihydroxy-5b-cholanoic acid1beta,3a,7a-Trihydroxy-5b-cholanoate1beta,3a,7a-Trihydroxy-5b-cholanoic acid3-a,7-a,12-a-Trihydroxy-5-a-cholanoate3-a,7-a,12-a-Trihydroxy-5-a-cholanoic acid3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoate3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoic acidC24H40O5408.5714408.28757439(4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid(4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid99598-04-6[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)C[C@@H](O)[C@]12CInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1GYUVAHWOVINGNE-RWXZXXAWSA-N belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups.Trihydroxy bile acids, alcohols and derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesBile acids, alcohols and derivativesAliphatic homopolycyclic compounds1-hydroxysteroids3-alpha-hydroxysteroids7-hydroxysteroidsCarbonyl compoundsCarboxylic acidsCyclic alcohols and derivativesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesPolyolsSecondary alcohols1-hydroxysteroid3-alpha-hydroxysteroid3-hydroxysteroid7-hydroxysteroidAlcoholAliphatic homopolycyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeCyclic alcoholHydrocarbon derivativeHydroxysteroidMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundPolyolSecondary alcoholTrihydroxy bile acid, alcohol, or derivativesC24 bile acids, alcohols, and derivativesSolidlogp2.21logs-3.71solubility8.01e-02 g/llogp2.41pka_strongest_acidic4.6pka_strongest_basic-0.61iupac(4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acidaverage_mass408.5714mono_mass408.28757439smiles[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)C[C@@H](O)[C@]12CformulaC24H40O5inchiInChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1inchikeyGYUVAHWOVINGNE-RWXZXXAWSA-Npolar_surface_area97.99refractivity110.75polarizability47.11rotatable_bond_count4acceptor_count5donor_count4physiological_charge-1formal_charge0Specdb::MsMs308938Specdb::MsMs308939Specdb::MsMs308940Specdb::MsMs353239Specdb::MsMs353240Specdb::MsMs353241Specdb::MsMs2377424Specdb::MsMs2377425Specdb::MsMs2377426Specdb::MsMs2561700Specdb::MsMs2561701Specdb::MsMs2561702Specdb::CMs19322Specdb::CMs37514Specdb::CMs135423Specdb::CMs143157Specdb::CMs1060920Specdb::CMs1060922Specdb::CMs1060924Specdb::CMs1060926Specdb::CMs1060928Specdb::CMs1060930Specdb::CMs1060932Specdb::CMs1060934Specdb::CMs1060936Specdb::CMs1060938Specdb::CMs1060940Specdb::CMs1060942Specdb::CMs1060944Specdb::CMs1060946Specdb::CMs1060948Specdb::CMs1060950Specdb::CMs1060952Specdb::CMs1060954Specdb::CMs1060956Specdb::CMs1060958Specdb::CMs1060960HMDB00414#<Reference:0x0000555675de7738>#<Reference:0x0000555675de7530>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