1.0 2011-09-21 01:49:41 UTC 2015-07-21 06:59:37 UTC FDB029071 3alpha,7alpha,26-Trihydroxy-5beta-cholestane 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is found in the primary bile acid biosynthesis pathway. 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is produced from 3 alpha,7 alpha-Dihydroxy-5beta-cholestane through the action of CYP27A (E1.14.13.15). 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane is then converted to 3 alpha,7 alpha-Dihydroxy-5beta-cholestan-26-al by CYP27A (E1.14.13.15). [HMDB] (25R)-5beta-cholestane-3alpha,7alpha,26-triol (3alpha,5beta,7alpha)-Cholestane-3,7,26-triol 3alpha,7alpha,26-Trihydroxy-5beta-cholestane 5 beta-Cholestane-3 alpha,7 alpha,26-triol 5beta-cholestan-3alpha,7alpha,26-triol 5beta-Cholestane-3alpha,7alpha,26-triol Cholestane-3,7,26-triol C27H48O3 420.6682 420.360345402 (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol 15313-69-6 CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1 OQIJRBFRXGIHMI-KZQGXEQDSA-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 Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Primary alcohols Secondary alcohols 26-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives Solid logp 4.95 ALOGPS logs -5.33 ALOGPS solubility 1.96e-03 g/l ALOGPS logp 4.85 ChemAxon pka_strongest_acidic 17.42 ChemAxon pka_strongest_basic -0.51 ChemAxon iupac (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol ChemAxon average_mass 420.6682 ChemAxon mono_mass 420.360345402 ChemAxon smiles CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H48O3 ChemAxon inchi InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1 ChemAxon inchikey OQIJRBFRXGIHMI-KZQGXEQDSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 123.21 ChemAxon polarizability 52.35 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::CMs 13007 Specdb::CMs 39923 Specdb::CMs 130715 Specdb::CMs 138449 Specdb::MsMs 294565 Specdb::MsMs 294566 Specdb::MsMs 294567 Specdb::MsMs 335326 Specdb::MsMs 335327 Specdb::MsMs 335328 Specdb::MsMs 2711648 Specdb::MsMs 2711649 Specdb::MsMs 2711650 Specdb::MsMs 2997887 Specdb::MsMs 2997888 Specdb::MsMs 2997889 HMDB12455 28540 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