1.0 2011-09-21 00:19:36 UTC 2015-07-21 06:57:21 UTC FDB022786 7a-Hydroxy-cholestene-3-one 7a-Hydroxy-cholestene-3-one is a metabolite in bile acid synthesis. It is derived from 7a-hydroxy-cholesterol and can be further metabolized to 7a,12a,-dihydroxy-cholest-4-en-3-one. Analysis of 7a-Hydroxycholestene-3-one (HCO) in serum may serve as a novel, simple, and sensitive method for the detection of bile acid malabsorption in patients with chronic diarrhea of unknown origin (PMID 9952217) [HMDB] 7 alpha-3ox-C 7 alpha-hydroxy-4-cholesten-3-one 7-a-hydroxy-4-cholesten-3-one 7-a-hydroxycholest-4-en-3-one 7-alpha-hydroxy-4-cholesten-3-one 7-alpha-hydroxycholest-4-en-3-one 7-Hydroxycholest-4-en-3-one 7a-Hydroxy-4-cholesten-3-one 7a-Hydroxy-4-cholesten-3-one-12alpha 7a-Hydroxycholest-4-en-3-one 7alpha-Hydroxy-4-cholesten-3-one 7alpha-Hydroxycholest-4-en-3-one 7α-hydroxy-4-cholesten-3-one 7α-hydroxycholest-4-en-3-one Cholest-4-en-7a-ol-3-one Cholest-4-en-7alpha-ol-3-one Cholest-4-en-7α-ol-3-one HCO C27H44O2 400.6371 400.334130652 (1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one 7α-hydroxy-4-cholesten-3-one 3862-25-7 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 IOIZWEJGGCZDOL-RQDYSCIWSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 3-oxo delta-4-steroids 7-hydroxysteroids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol 3-oxo steroid 7alpha-hydroxy steroid C27 bile acids, alcohols, and derivatives Cholesterol and derivatives cholestanoid Solid logp 5.46 ALOGPS logs -6.37 ALOGPS solubility 1.69e-04 g/l ALOGPS logp 6.37 ChemAxon pka_strongest_acidic 17.14 ChemAxon pka_strongest_basic -0.64 ChemAxon iupac (1S,2R,9R,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 400.6371 ChemAxon mono_mass 400.334130652 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C ChemAxon formula C27H44O2 ChemAxon inchi InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1 ChemAxon inchikey IOIZWEJGGCZDOL-RQDYSCIWSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 121.16 ChemAxon polarizability 50.6 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::MsMs 94854 Specdb::MsMs 94855 Specdb::MsMs 94856 Specdb::MsMs 158982 Specdb::MsMs 158983 Specdb::MsMs 158984 Specdb::MsMs 2353066 Specdb::MsMs 2353067 Specdb::MsMs 2353068 Specdb::MsMs 2585578 Specdb::MsMs 2585579 Specdb::MsMs 2585580 Specdb::CMs 24532 Specdb::CMs 38214 Specdb::CMs 147059 HMDB01993 #<Reference:0x000055ce318d7d40> #<Reference:0x000055ce318d7b60> #<Reference:0x000055ce318d7908> #<Reference:0x000055ce318d7750> #<Reference:0x000055ce318d7570> #<Reference:0x000055ce318d7318> #<Reference:0x000055ce318d7160> 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 3-oxo-5-beta-steroid 4-dehydrogenase P51857 AKR1D1