1.0 2011-09-21 00:07:45 UTC 2015-07-21 06:56:57 UTC FDB022058 7-Hydroxy-3-oxocholanoic acid 7-Hydroxy-3-oxocholanoic acid is a bile acid found in human serum (PMID 2338448). Bile acids are steroid acids found predominantly in bile of mammals. The distinction between different bile acids is minute, depends only on presence or absence of hydroxyl groups on positions 3, 7, and 12. [HMDB] (5a,7b)-7-Hydroxy-3-oxo-cholanoate (5a,7b)-7-Hydroxy-3-oxo-cholanoic acid 7-hydroxy-3-oxo-(5a,7b)-Cholan-24-oate 7-hydroxy-3-oxo-(5a,7b)-Cholan-24-oic acid 7-Hydroxy-3-oxocholanoate 7-Hydroxy-3-oxocholanoic acid C24H38O4 390.5561 390.277009704 (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 77059-13-3 [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1 KNVADAPHVNKTEP-MKYSPFRDSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Monohydroxy 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-5-alpha-steroids 7-alpha-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-oxo-5-alpha-steroid 3-oxosteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Solid logp 3.11 ALOGPS logs -4.41 ALOGPS solubility 1.52e-02 g/l ALOGPS logp 3.92 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -0.58 ChemAxon iupac (4R)-4-[(1S,2S,7S,9S,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 390.5561 ChemAxon mono_mass 390.277009704 ChemAxon smiles [H][C@@]12CCC([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])CC(=O)CC[C@]12C ChemAxon formula C24H38O4 ChemAxon inchi InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17?,18+,19+,20+,22+,23+,24-/m1/s1 ChemAxon inchikey KNVADAPHVNKTEP-MKYSPFRDSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 108.25 ChemAxon polarizability 45.9 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 310018 Specdb::MsMs 310019 Specdb::MsMs 310020 Specdb::MsMs 354592 Specdb::MsMs 354593 Specdb::MsMs 354594 Specdb::MsMs 2452309 Specdb::MsMs 2452310 Specdb::MsMs 2452311 Specdb::MsMs 2483446 Specdb::MsMs 2483447 Specdb::MsMs 2483448 Specdb::CMs 19774 Specdb::CMs 37550 Specdb::CMs 137226 Specdb::CMs 144960 Specdb::CMs 1063021 Specdb::CMs 1063023 Specdb::CMs 1063025 Specdb::CMs 1063027 Specdb::CMs 1063028 Specdb::CMs 1063030 Specdb::CMs 1063032 Specdb::CMs 1063034 Specdb::CMs 1063036 Specdb::CMs 1063038 Specdb::CMs 1063040 Specdb::CMs 1063043 Specdb::CMs 1063045 Specdb::CMs 1063047 Specdb::CMs 1063049 Specdb::CMs 1063051 Specdb::CMs 1063053 HMDB00460 #<Reference:0x000055ce32f5fc98> #<Reference:0x000055ce32f5fa68> 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