1.0 2011-09-21 00:23:33 UTC 2015-07-21 06:57:29 UTC FDB023031 Chenodeoxycholic acid 3-sulfate Chenodeoxycholic acid 3-sulfate 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] 3-Sulfochenodeoxycholate 3-Sulfochenodeoxycholic acid Chenodeoxycholic acid 3-sulfate Chenodeoxycholic acid 3-sulfic acid Chenodeoxycholic acid 3-sulphate Chenodeoxycholic acid 3a-sulfate Chenodeoxycholic acid 3a-sulphate C24H40O7S 472.635 472.249474324 (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 59132-32-0 [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](CC[C@]12C)OS(O)(=O)=O InChI=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/s1 WHMOBEGYTDWMIG-BSWAIDMHSA-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 derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 7-hydroxysteroids Alkyl sulfates Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Sulfated steroids Sulfuric acid monoesters 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Sulfates Solid logp 0.49 ALOGPS logs -4.99 ALOGPS solubility 4.89e-03 g/l ALOGPS logp 2.32 ChemAxon pka_strongest_acidic -1.5 ChemAxon pka_strongest_basic -0.54 ChemAxon iupac (4R)-4-[(1S,2S,5R,7R,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 472.635 ChemAxon mono_mass 472.249474324 ChemAxon smiles [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](CC[C@]12C)OS(O)(=O)=O ChemAxon formula C24H40O7S ChemAxon inchi InChI=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/s1 ChemAxon inchikey WHMOBEGYTDWMIG-BSWAIDMHSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 119.27 ChemAxon polarizability 51.88 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16717 Specdb::CMs 38444 Specdb::CMs 133541 Specdb::CMs 141275 Specdb::MsMs 83091 Specdb::MsMs 83092 Specdb::MsMs 83093 Specdb::MsMs 144609 Specdb::MsMs 144610 Specdb::MsMs 144611 Specdb::MsMs 2684703 Specdb::MsMs 2684704 Specdb::MsMs 2684705 Specdb::MsMs 3024462 Specdb::MsMs 3024463 Specdb::MsMs 3024464 HMDB02586 #<Reference:0x000055ce300f6f28> #<Reference:0x000055ce300f6d70> 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