1.02011-09-21 00:23:38 UTC2015-07-21 06:57:29 UTCFDB023036Ursodeoxycholic acid 3-sulfateUrsodeoxycholic acid is produced by the action of enzymes existing in the microbial flora of the colonic environment. The major phase II metabolism of bile acids is sulfation mainly catalyzed by the hydroxysteroid sulfotransferase, forming the 3-sulfate conjugate. (PMID:16949895) [HMDB](3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oate(3a,5b,7b)-7-hydroxy-3-(sulfooxy)-Cholan-24-oic acidUrsodeoxycholic acid 3-sulfateUrsodeoxycholic acid 3-sulfic acidUrsodeoxycholic acid 3-sulphateC24H40O7S472.635472.249474324(4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acidursodeoxycholic acid 3-sulfate68780-73-4[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)CC2C[C@H](CC[C@]12C)OS(O)(=O)=OInChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1WHMOBEGYTDWMIG-ROKSHQGPSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.Monohydroxy bile acids, alcohols and derivativesOrganic compoundsLipids and lipid-like moleculesSteroids and steroid derivativesBile acids, alcohols and derivativesAliphatic homopolycyclic compounds7-alpha-hydroxysteroidsAlkyl sulfatesCarbonyl compoundsCarboxylic acidsCyclic alcohols and derivativesHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesSecondary alcoholsSulfated steroidsSulfuric acid monoesters7-alpha-hydroxysteroid7-hydroxysteroidAlcoholAliphatic homopolycyclic compoundAlkyl sulfateCarbonyl groupCarboxylic acidCarboxylic acid derivativeCyclic alcoholHydrocarbon derivativeHydroxysteroidMonocarboxylic acid or derivativesMonohydroxy bile acid, alcohol, or derivativesOrganic oxideOrganic oxygen compoundOrganic sulfuric acid or derivativesOrganooxygen compoundSecondary alcoholSulfate-esterSulfated steroid skeletonSulfuric acid esterSulfuric acid monoesterSolidlogp0.49logs-4.99solubility4.89e-03 g/llogp2.32pka_strongest_acidic-1.5pka_strongest_basic-0.54iupac(4R)-4-[(1S,2S,5S,9S,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acidaverage_mass472.635mono_mass472.249474324smiles[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)CC2C[C@H](CC[C@]12C)OS(O)(=O)=OformulaC24H40O7SinchiInChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(31-32(28,29)30)12-15(23)13-20(22)25/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15?,16+,17-,18+,19+,20+,22+,23+,24-/m1/s1inchikeyWHMOBEGYTDWMIG-ROKSHQGPSA-Npolar_surface_area121.13refractivity119.27polarizability52.6rotatable_bond_count6acceptor_count6donor_count3physiological_charge-2formal_charge0Specdb::CMs25665Specdb::CMs38450Specdb::CMs153789Specdb::MsMs53547Specdb::MsMs53548Specdb::MsMs53549Specdb::MsMs176493Specdb::MsMs176494Specdb::MsMs176495Specdb::MsMs2678003Specdb::MsMs2678004Specdb::MsMs2678005Specdb::MsMs3031067Specdb::MsMs3031068Specdb::MsMs3031069HMDB02642#<Reference:0x0000555675efef40>#<Reference:0x0000555675efed88>#<Reference:0x0000555675efebd0>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