1.0 2011-09-21 01:49:45 UTC 2015-07-21 06:59:37 UTC FDB029075 7alpha,26-Dihydroxy-4-cholesten-3-one 7 alpha,26-Dihydroxy-4-cholesten-3-one is involved in primary bile acid biosynthesis. 7 alpha,26-Dihydroxy-4-cholesten-3-one is produced from 7 alpha,27-Dihydroxycholesterol through the action of HSD3B7 (EC:1.1.1.181). 7 alpha,26-Dihydroxy-4-cholesten-3-one can then be converted to 7 alpha-Hydroxy-3-oxo-4-cholestenoate by CYP27A (EC:1.14.13.15). [HMDB] (7alpha)-7,26-dihydroxy-Cholest-4-en-3-one 4-cholesten-7alpha,26-diol-3-one 7,26-dhxyclso 7alpha,26-Dihydroxy-4-cholesten-3-one 7alpha,26-dihydroxycholest-4-en-3-one C27H44O3 416.6365 416.329045274 (2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one 4675-38-1 CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O3/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/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1 KVJVJJWIEXCECB-JZGXDVPNSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy 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-oxo delta-4-steroids 7-hydroxysteroids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Fatty alcohols Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 26-hydroxysteroid 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Primary alcohol Secondary alcohol Solid logp 4.60 ALOGPS logs -5.16 ALOGPS solubility 2.89e-03 g/l ALOGPS logp 5.01 ChemAxon pka_strongest_acidic 17.14 ChemAxon pka_strongest_basic -0.6 ChemAxon iupac (2R,9R,15R)-9-hydroxy-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 416.6365 ChemAxon mono_mass 416.329045274 ChemAxon smiles CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H44O3 ChemAxon inchi InChI=1S/C27H44O3/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/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21?,22?,23?,24-,25?,26+,27-/m1/s1 ChemAxon inchikey KVJVJJWIEXCECB-JZGXDVPNSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 123.01 ChemAxon polarizability 50.79 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::MsMs 310060 Specdb::MsMs 310061 Specdb::MsMs 310062 Specdb::MsMs 354643 Specdb::MsMs 354644 Specdb::MsMs 354645 Specdb::MsMs 2387225 Specdb::MsMs 2387226 Specdb::MsMs 2387227 Specdb::MsMs 2577891 Specdb::MsMs 2577892 Specdb::MsMs 2577893 Specdb::CMs 19789 Specdb::CMs 39926 Specdb::CMs 133616 Specdb::CMs 141350 HMDB12459 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