1.0 2011-09-21 00:07:25 UTC 2015-07-21 06:56:56 UTC FDB022039 3b,7b,12a-Trihydroxy-5a-Cholanoic acid 3b,7b,12a-Trihydroxy-5a-Cholanoic acid is a bile acid present in the urine of healthy humans, predominantly found in the glycine conjugate fraction (PMID 864325). 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] 3b,7b,12a-Trihydroxy-5a-Cholanoate 3b,7b,12a-trihydroxy-5a-Cholanoic acid C24H40O5 408.5714 408.28757439 (4R)-4-[(1S,2S,5S,7R,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5S,7R,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 63324-20-9 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-UEXPSFCYSA-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 derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 12-hydroxysteroids 3-beta-hydroxysteroids 7-alpha-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols 12-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxysteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives C24 bile acids, alcohols, and derivatives Solid logp 2.26 ALOGPS logs -3.74 ALOGPS solubility 7.38e-02 g/l ALOGPS logp 2.48 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (4R)-4-[(1S,2S,5S,7R,9S,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 408.5714 ChemAxon mono_mass 408.28757439 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C ChemAxon formula C24H40O5 ChemAxon inchi InChI=1S/C24H40O5/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/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1 ChemAxon inchikey BHQCQFFYRZLCQQ-UEXPSFCYSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.79 ChemAxon polarizability 47.5 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 303967 Specdb::MsMs 303968 Specdb::MsMs 303969 Specdb::MsMs 347035 Specdb::MsMs 347036 Specdb::MsMs 347037 Specdb::MsMs 2806020 Specdb::MsMs 2806021 Specdb::MsMs 2806022 Specdb::MsMs 2875832 Specdb::MsMs 2875833 Specdb::MsMs 2875834 Specdb::CMs 17168 Specdb::CMs 37526 Specdb::CMs 173099 Specdb::CMs 1062276 Specdb::CMs 1062277 Specdb::CMs 1062279 Specdb::CMs 1062281 Specdb::CMs 1062283 Specdb::CMs 1062286 Specdb::CMs 1062288 Specdb::CMs 1062290 Specdb::CMs 1062291 Specdb::CMs 1062294 Specdb::CMs 1062296 Specdb::CMs 1062298 Specdb::CMs 1062300 Specdb::CMs 1062302 Specdb::CMs 1062304 Specdb::CMs 1062306 Specdb::CMs 1062308 Specdb::CMs 1062310 Specdb::CMs 1062312 Specdb::CMs 1062314 Specdb::CMs 1062316 Specdb::CMs 1062318 HMDB00427 #<Reference:0x000055ce305ac590> #<Reference:0x000055ce305ac220> #<Reference:0x000055ce305ac040> 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