1.0 2011-09-21 00:12:04 UTC 2015-10-09 22:29:22 UTC FDB022319 Cholestenone Cholestenone is a dehydrocholestanone. It is a product of cholesterol oxidase {EC 1.1.3.6] in the Bile acid biosynthesis pathway (KEGG). [HMDB] (17b)-17-Octylandrost-4-en-3-one 3-Oxocholest-4-ene 4-Cholesten-3-one Cholest-4-en-3-one D4-Cholesten-3-one D4-Cholestenone C27H44O 384.6377 384.33921603 (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one 601-57-0 [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 NYOXRYYXRWJDKP-GYKMGIIDSA-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 Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides 3-oxo-delta-4-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid 3-oxo Delta(4)-steroid Cholesterol and derivatives cholestanoid Solid logp 6.57 ALOGPS logs -7.23 ALOGPS solubility 2.27e-05 g/l ALOGPS logp 7.68 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1S,2R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one ChemAxon average_mass 384.6377 ChemAxon mono_mass 384.33921603 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C ChemAxon formula C27H44O ChemAxon inchi InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 ChemAxon inchikey NYOXRYYXRWJDKP-GYKMGIIDSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 119.57 ChemAxon polarizability 49.79 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 1604 Specdb::NmrTwoD 1545 Specdb::CMs 13481 Specdb::CMs 160922 Specdb::MsMs 1309 Specdb::MsMs 1310 Specdb::MsMs 1311 Specdb::MsMs 295732 Specdb::MsMs 295733 Specdb::MsMs 295734 Specdb::MsMs 336811 Specdb::MsMs 336812 Specdb::MsMs 336813 Specdb::MsMs 2236291 Specdb::MsMs 2237115 Specdb::MsMs 2238351 Specdb::MsMs 2239213 Specdb::MsMs 2242462 Specdb::MsMs 2243379 Specdb::MsMs 2324395 Specdb::MsMs 2324396 Specdb::MsMs 2324397 Specdb::MsMs 2611184 Specdb::MsMs 2611185 Specdb::MsMs 2611186 HMDB00921 16175 K2B #<Reference:0x0000561272ab33a0> #<Reference:0x0000561272ab31e8> #<Reference:0x0000561272ab3030> #<Reference:0x0000561272ab2e78> #<Reference:0x0000561272ab2cc0> 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