1.0 2011-09-21 00:08:12 UTC 2015-10-09 22:33:05 UTC FDB022081 7a-Hydroxy-3-oxo-5b-cholanoic acid Glycine- and taurine-conjugated 7 alpha-hydroxy-3-oxo-5 beta-cholanoic acid has been identified in normal human serum (PMID 1939467) and as a cholesterol metabolite in bile acids produced in HepG2 cells -a well-differentiated human hepatoblastoma cell line. (PMID 1655725) [HMDB] (5b,7a)-7-hydroxy-3-oxo-Cholan-24-oate (5b,7a)-7-hydroxy-3-oxo-Cholan-24-oic acid 7a-Hydroxy-3-oxo-5b-cholanoate 7a-hydroxy-3-oxo-5b-cholanoic acid C24H38O4 390.5561 390.277009704 (4R)-4-[(1S,2S,7R,9R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,7R,9R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 4185-00-6 [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-KXIRRPOASA-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-beta-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 3-oxo-5-beta-steroid 3-oxosteroid 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,7R,9R,10R,11S,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]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-KXIRRPOASA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 108.25 ChemAxon polarizability 45.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15361 Specdb::CMs 37577 Specdb::MsMs 300067 Specdb::MsMs 300068 Specdb::MsMs 300069 Specdb::MsMs 342250 Specdb::MsMs 342251 Specdb::MsMs 342252 HMDB00503 #<Reference:0x000055ce3234fdb8> #<Reference:0x000055ce3234fb88>