1.0 2011-09-21 01:49:43 UTC 2015-07-21 06:59:37 UTC FDB029073 7alpha,24-Dihydroxy-4-cholesten-3-one 7 alpha,24-Dihydroxy-4-cholesten-3-one is involved in the primary bile acid biosynthesis pathway. 7 alpha,24-Dihydroxy-4-cholesten-3-one is produced from (24S)-Cholest-5-ene-3 beta,7 alpha,24-triol through the action of HSD3B7 (EC:1.1.1.181). [HMDB] C27H44O3 416.6365 416.329045274 (2R,9R,15R)-9-hydroxy-14-[(2R)-5-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)-5-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one CC(C)C(O)CC[C@@H](C)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O3/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1 LFFHZNXDGBQZCO-PXNWSTMDSA-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 Hydrocarbon derivatives Organic oxides Secondary alcohols 24-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 Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Solid logp 4.25 ALOGPS logs -4.98 ALOGPS solubility 4.36e-03 g/l ALOGPS logp 5.06 ChemAxon pka_strongest_acidic 17.14 ChemAxon pka_strongest_basic -0.52 ChemAxon iupac (2R,9R,15R)-9-hydroxy-14-[(2R)-5-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(C)C(O)CC[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/c1-16(2)23(29)9-6-17(3)20-7-8-21-25-22(11-13-27(20,21)5)26(4)12-10-19(28)14-18(26)15-24(25)30/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20?,21?,22?,23?,24-,25?,26+,27-/m1/s1 ChemAxon inchikey LFFHZNXDGBQZCO-PXNWSTMDSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 122.75 ChemAxon polarizability 50.92 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::CMs 25582 Specdb::CMs 39924 Specdb::CMs 133865 Specdb::CMs 141599 Specdb::MsMs 322690 Specdb::MsMs 322691 Specdb::MsMs 322692 Specdb::MsMs 370654 Specdb::MsMs 370655 Specdb::MsMs 370656 Specdb::MsMs 2753314 Specdb::MsMs 2753315 Specdb::MsMs 2753316 Specdb::MsMs 2952024 Specdb::MsMs 2952025 Specdb::MsMs 2952026 HMDB12457 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