1.0 2011-09-21 01:49:40 UTC 2015-07-21 06:59:37 UTC FDB029070 3beta,7alpha-Dihydroxy-5-cholestenoate 3 beta,7 alpha-Dihydroxy-5-cholestenoate is found in the primary bile acid biosynthesis pathway. 3 beta,7 alpha-Dihydroxy-5-cholestenoate is created from 3 beta-Hydroxy-5-cholestenoate through the action of CYP7B (E1.14.13.100). 3 beta,7 alpha-Dihydroxy-5-cholestenoate is then converted to 7 alpha-Hydroxy-3-oxo-4-cholestenoate by the action of HSD3B7 (EC:1.1.1.181). [HMDB] (3beta,7alpha)-3,7-dihydroxy-Cholest-5-en-26-oate (3beta,7alpha)-3,7-dihydroxy-Cholest-5-en-26-oic acid 3 beta,7 alpha-Dihydroxy-5-cholesten-26-oate 3 beta,7 alpha-Dihydroxy-5-cholesten-26-oic acid 3,7-dihydroxy-5-cholestenoate 3,7-dihydroxy-5-cholestenoic acid 3beta,7alpha-Dihydroxy-5-cholesten-26-oate 3beta,7alpha-Dihydroxy-5-cholesten-26-oic acid C27H44O4 432.6359 432.323959896 (6R)-6-[(2R,5S,9S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanoic acid (6R)-6-[(2R,5S,9S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanoic acid 115538-84-6 C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O4/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/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20?,21?,22?,23-,24?,26+,27-/m1/s1 GYJSAWZGYQXRBS-BJGNZVHYSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Dihydroxy 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-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Delta-5-steroid Dihydroxy bile acid, alcohol, or derivatives Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Solid logp 3.92 ALOGPS logs -4.80 ALOGPS solubility 6.90e-03 g/l ALOGPS logp 4.9 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (6R)-6-[(2R,5S,9S,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-2-methylheptanoic acid ChemAxon average_mass 432.6359 ChemAxon mono_mass 432.323959896 ChemAxon smiles C[C@H](CCCC(C)C(O)=O)C1CCC2C3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H44O4 ChemAxon inchi InChI=1S/C27H44O4/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/h15-17,19-24,28-29H,5-14H2,1-4H3,(H,30,31)/t16-,17?,19+,20?,21?,22?,23-,24?,26+,27-/m1/s1 ChemAxon inchikey GYJSAWZGYQXRBS-BJGNZVHYSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 123.75 ChemAxon polarizability 51.24 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Bile Acid Biosynthesis SMP00035 map00120 Specdb::CMs 16133 Specdb::CMs 39922 Specdb::MsMs 91899 Specdb::MsMs 91900 Specdb::MsMs 91901 Specdb::MsMs 155391 Specdb::MsMs 155392 Specdb::MsMs 155393 HMDB12454