1.0 2011-09-21 01:49:44 UTC 2015-07-21 06:59:37 UTC FDB029074 7alpha-Hydroxy-3-oxo-4-cholestenoate 7 alpha-Hydroxy-3-oxo-4-cholestenoate is involved in the primary bile acid biosynthesis pathway. 7 alpha-Hydroxy-3-oxo-4-cholestenoate is created from either 3 beta,7 alpha-Dihydroxy-5-cholestenoate or 7 alpha,26-Dihydroxy-4-cholesten-3-one through the actions of HSD3B7 (EC:1.1.1.181) or CYP27A (E1.14.13.15), respectively. [HMDB] (7alpha)7-hydroxy-3-oxo--Cholest-4-en-26-oate (7alpha)7-hydroxy-3-oxo--Cholest-4-en-26-oic acid 7-Hoca 7alpha-hydroxy-3-oxo-4-cholestenoate 7alpha-hydroxy-3-oxo-4-cholestenoic acid C27H42O4 430.62 430.308309832 (6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid (6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid 115538-85-7 C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20?,21?,22?,23-,24?,26+,27-/m1/s1 SATGKQGFUDXGAX-KFNQEEOWSA-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 delta-4-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Ketone Medium-chain fatty acid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Steroid acid Solid logp 4.05 ALOGPS logs -5.06 ALOGPS solubility 3.75e-03 g/l ALOGPS logp 5.31 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -0.64 ChemAxon iupac (6R)-6-[(2R,9R,15R)-9-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-methylheptanoic acid ChemAxon average_mass 430.62 ChemAxon mono_mass 430.308309832 ChemAxon smiles C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)CC4=CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H42O4 ChemAxon inchi InChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20?,21?,22?,23-,24?,26+,27-/m1/s1 ChemAxon inchikey SATGKQGFUDXGAX-KFNQEEOWSA-N ChemAxon polar_surface_area 74.6 ChemAxon refractivity 122.85 ChemAxon polarizability 50.77 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::CMs 15594 Specdb::CMs 39925 Specdb::MsMs 300580 Specdb::MsMs 300581 Specdb::MsMs 300582 Specdb::MsMs 342874 Specdb::MsMs 342875 Specdb::MsMs 342876 HMDB12458