1.0 2011-09-21 00:23:08 UTC 2015-07-21 06:57:28 UTC FDB023003 12beta-Hydroxy-5beta-cholanoic acid 12-hydroxy-(5b,12b)-Cholan-24-oic acid is a naturally occurring bile acid that has been identified in human bile. (PMID: 14167657) [HMDB] 12-Hydroxy-(5b,12b)-cholan-24-oate 12-Hydroxy-(5b,12b)-cholan-24-oic acid 12b-Hydroxy-5b-cholan-24-oate 12b-Hydroxy-5b-cholan-24-oic acid 12b-Hydroxy-5b-cholanic acid 12b-Hydroxy-5b-cholanoate 12b-Hydroxy-5b-cholanoic acid 12beta-Hydroxy-5beta-cholanoate 12beta-Hydroxy-5beta-cholanoic acid C24H40O3 376.5726 376.297745146 (4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 12b-hydroxy-5b-cholanoic acid 15173-23-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1 OBUOWZOYJNAMCZ-ORVKXXEISA-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 12-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid Alcohol Aliphatic homopolycyclic compound 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 Organooxygen compound Secondary alcohol C24 bile acids, alcohols, and derivatives Solid logp 4.50 ALOGPS logs -5.52 ALOGPS solubility 1.14e-03 g/l ALOGPS logp 5.18 ChemAxon pka_strongest_acidic 4.65 ChemAxon pka_strongest_basic -0.4 ChemAxon iupac (4R)-4-[(1S,2S,7S,10R,11S,14R,15R,16R)-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 376.5726 ChemAxon mono_mass 376.297745146 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H40O3 ChemAxon inchi InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21-,23+,24-/m1/s1 ChemAxon inchikey OBUOWZOYJNAMCZ-ORVKXXEISA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 107.53 ChemAxon polarizability 45.28 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19899 Specdb::CMs 38418 Specdb::CMs 150762 Specdb::MsMs 310324 Specdb::MsMs 310325 Specdb::MsMs 310326 Specdb::MsMs 354994 Specdb::MsMs 354995 Specdb::MsMs 354996 Specdb::MsMs 2300775 Specdb::MsMs 2300776 Specdb::MsMs 2300777 Specdb::MsMs 3064745 Specdb::MsMs 3064746 Specdb::MsMs 3064747 HMDB02431 #<Reference:0x000055ce3171ea80> 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