1.0 2011-09-21 00:07:17 UTC 2015-07-21 06:56:56 UTC FDB022030 1beta,3alpha,7alpha-Trihydroxy-5beta-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. [HMDB] 1 beta,3a,7a-Trihydroxy-5b-cholanoate 1 beta,3a,7a-Trihydroxy-5b-cholanoic acid 1b-Hydroxychenodeoxycholate 1b-Hydroxychenodeoxycholic acid 1b,3 alpha,7a-Trihydroxy-5b-cholanoate 1b,3 alpha,7a-Trihydroxy-5b-cholanoic acid 1b,3a,7 alpha-Trihydroxy-5b-cholanoate 1b,3a,7 alpha-Trihydroxy-5b-cholanoic acid 1b,3a,7a-Trihydroxy-5 beta-cholanoate 1b,3a,7a-Trihydroxy-5 beta-cholanoic acid 1b,3a,7a-Trihydroxy-5b-cholan-24-oate 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid 1b,3a,7a-Trihydroxy-5b-cholanoate 1b,3a,7a-Trihydroxy-5b-cholanoic acid 1beta,3a,7a-Trihydroxy-5b-cholanoate 1beta,3a,7a-Trihydroxy-5b-cholanoic acid 3-a,7-a,12-a-Trihydroxy-5-a-cholanoate 3-a,7-a,12-a-Trihydroxy-5-a-cholanoic acid 3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoate 3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoic acid C24H40O5 408.5714 408.28757439 (4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 99598-04-6 [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](O)C[C@@H](O)[C@]12C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/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 GYUVAHWOVINGNE-RWXZXXAWSA-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 1-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols 1-hydroxysteroid 3-alpha-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 2.21 ALOGPS logs -3.71 ALOGPS solubility 8.01e-02 g/l ALOGPS logp 2.41 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -0.61 ChemAxon iupac (4R)-4-[(1S,2S,3R,5S,7S,9R,10S,11S,14R,15R)-3,5,9-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)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)C[C@@H](O)[C@]12C ChemAxon formula C24H40O5 ChemAxon inchi InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/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 GYUVAHWOVINGNE-RWXZXXAWSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.75 ChemAxon polarizability 47.11 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 308938 Specdb::MsMs 308939 Specdb::MsMs 308940 Specdb::MsMs 353239 Specdb::MsMs 353240 Specdb::MsMs 353241 Specdb::MsMs 2377424 Specdb::MsMs 2377425 Specdb::MsMs 2377426 Specdb::MsMs 2561700 Specdb::MsMs 2561701 Specdb::MsMs 2561702 Specdb::CMs 19322 Specdb::CMs 37514 Specdb::CMs 135423 Specdb::CMs 143157 Specdb::CMs 1060920 Specdb::CMs 1060922 Specdb::CMs 1060924 Specdb::CMs 1060926 Specdb::CMs 1060928 Specdb::CMs 1060930 Specdb::CMs 1060932 Specdb::CMs 1060934 Specdb::CMs 1060936 Specdb::CMs 1060938 Specdb::CMs 1060940 Specdb::CMs 1060942 Specdb::CMs 1060944 Specdb::CMs 1060946 Specdb::CMs 1060948 Specdb::CMs 1060950 Specdb::CMs 1060952 Specdb::CMs 1060954 Specdb::CMs 1060956 Specdb::CMs 1060958 Specdb::CMs 1060960 HMDB00414 #<Reference:0x000055ce2f265d10> #<Reference:0x000055ce2f265a68> 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