1.0 2011-09-21 00:05:39 UTC 2015-07-21 06:56:54 UTC FDB021946 3a,4b,7a-Trihydroxy-5b-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. 3a,4b,7a-Trihydroxy-5b-cholanoic acid accounts for 5-15% of the total biliary bile acids in early gestation, has been identified in the feces from healthy newborn infants many days after birth, indicating a hepatic origin for C-4 hydroxylation of bile acids. PMID 2794778) [HMDB] 3,4,7-Trihydroxycholanoate 3,4,7-Trihydroxycholanoic acid 3a,4b,7a-Trihydroxy-5b-cholan-24-oate 3a,4b,7a-Trihydroxy-5b-cholan-24-oic acid 3a,4b,7a-Trihydroxy-5b-cholanoate 3a,4b,7a-Trihydroxy-5b-cholanoic acid 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oate 3alpha,4beta,7alpha-Trihydroxy-5beta-cholan-24-oic acid 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoate 3alpha,4beta,7alpha-Trihydroxy-5beta-cholanoic acid C24H40O5 408.5714 408.28757439 (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 3,4,7-trihydroxycholanoic acid 117590-81-5 [H][C@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@H](O)CC[C@]12C InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1 AIHWGPJJINPTRP-VSASKLEVSA-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 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols 3-alpha-hydroxysteroid 3-hydroxysteroid 4-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 Solid logp 2.11 ALOGPS logs -3.78 ALOGPS solubility 6.79e-02 g/l ALOGPS logp 2.72 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (4S)-4-[(1S,2R,5R,6R,7S,9R,10S,11S,15R)-5,6,9-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@@]12CCC([C@@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])[C@@H](O)[C@H](O)CC[C@]12C ChemAxon formula C24H40O5 ChemAxon inchi InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14?,15-,16-,17+,18+,19+,21-,22+,23+,24+/m0/s1 ChemAxon inchikey AIHWGPJJINPTRP-VSASKLEVSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 110.56 ChemAxon polarizability 47.05 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 23915 Specdb::MsMs 23916 Specdb::MsMs 23917 Specdb::MsMs 30713 Specdb::MsMs 30714 Specdb::MsMs 30715 Specdb::MsMs 2820012 Specdb::MsMs 2820013 Specdb::MsMs 2820014 Specdb::MsMs 2889649 Specdb::MsMs 2889650 Specdb::MsMs 2889651 Specdb::CMs 9608 Specdb::CMs 37428 Specdb::CMs 167928 Specdb::CMs 1058327 Specdb::CMs 1058329 Specdb::CMs 1058332 Specdb::CMs 1058334 Specdb::CMs 1058336 Specdb::CMs 1058338 Specdb::CMs 1058340 Specdb::CMs 1058342 Specdb::CMs 1058344 Specdb::CMs 1058346 Specdb::CMs 1058347 Specdb::CMs 1058350 Specdb::CMs 1058352 Specdb::CMs 1058353 Specdb::CMs 1058356 Specdb::CMs 1058358 Specdb::CMs 1058360 Specdb::CMs 1058362 Specdb::CMs 1058364 Specdb::CMs 1058366 Specdb::CMs 1058367 Specdb::CMs 1058370 HMDB00320 #<Reference:0x000055ce320507e8> #<Reference:0x000055ce320505e0> #<Reference:0x000055ce32050400> 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