1.0 2011-09-21 00:06:41 UTC 2015-07-21 06:56:55 UTC FDB021994 3b,7a,12a-Trihydroxy-5a-Cholanoic acid A 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. 3b,7a,12a-Trihydroxy-5a-Cholanoic acid has been identified in the bile, plasma and urine of patients with delta 4-3-oxosteroid 5 beta-reductase deficiency with neonatal hepatitis, an inborn error in bile acid synthesis. (PMID 3198770) [HMDB] 3b,7a,12a-trihydroxy-5a-Cholan-24-oate 3b,7a,12a-trihydroxy-5a-Cholan-24-oic acid 3b,7a,12a-Trihydroxy-5a-Cholanoate 3b,7a,12a-trihydroxy-5a-Cholanoic acid C24H40O5 408.5714 408.28757439 (4R)-4-[(1S,2S,5S,7R,9R,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,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 15073-87-7 [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-OJGXVJBCSA-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-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-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,9R,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-OJGXVJBCSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.79 ChemAxon polarizability 47.45 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 313126 Specdb::MsMs 313127 Specdb::MsMs 313128 Specdb::MsMs 358555 Specdb::MsMs 358556 Specdb::MsMs 358557 Specdb::MsMs 2376524 Specdb::MsMs 2376525 Specdb::MsMs 2376526 Specdb::MsMs 2562642 Specdb::MsMs 2562643 Specdb::MsMs 2562644 Specdb::CMs 21170 Specdb::CMs 37478 Specdb::CMs 169426 Specdb::CMs 1059878 Specdb::CMs 1059880 Specdb::CMs 1059882 Specdb::CMs 1059884 Specdb::CMs 1059886 Specdb::CMs 1059888 Specdb::CMs 1059890 Specdb::CMs 1059892 Specdb::CMs 1059894 Specdb::CMs 1059896 Specdb::CMs 1059898 Specdb::CMs 1059900 Specdb::CMs 1059902 Specdb::CMs 1059904 Specdb::CMs 1059906 Specdb::CMs 1059908 Specdb::CMs 1059910 Specdb::CMs 1059913 Specdb::CMs 1059915 Specdb::CMs 1059917 Specdb::CMs 1059919 Specdb::CMs 1059921 HMDB00376 #<Reference:0x00005577b70634a0> #<Reference:0x00005577b70632e8> #<Reference:0x00005577b7063130> #<Reference:0x00005577b7062f78> 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 Columba 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 Animal Capra aegagrus hircus 9925 Domestic pig Type 1 Animal Sus scrofa domesticus 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus cuniculus 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 hemionus 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