1.0 2020-03-26 13:17:01 UTC 2020-05-21 16:28:49 UTC BMDB0109593 3beta-Hydroxy-5-cholestenoic acid 3b-Hydroxy-5-cholestenoate 3b-Hydroxy-5-cholestenoic acid 3beta-Hydroxy-5-cholestenoate 3Β-hydroxy-5-cholestenoate 3Β-hydroxy-5-cholestenoic acid 5-Cholesten-3-ol-25-carboxylic acid (25R)-3b-Hydroxycholest-5-en-26-Oate (25R)-3b-Hydroxycholest-5-en-26-Oic acid (25R)-3beta-Hydroxycholest-5-en-26-Oate (25R)-3Β-hydroxycholest-5-en-26-Oate (25R)-3Β-hydroxycholest-5-en-26-Oic acid (3beta)-3-Hydroxycholest-5-en-26-Oic acid (3beta,25R)-3-Hydroxycholest-5-en-26-Oic acid (3Β)-3-hydroxycholest-5-en-26-Oic acid (3Β,25R)-3-hydroxycholest-5-en-26-Oic acid 3beta-Hydroxycholest-5-en-26-Oic acid 3beta-Hydroxycholest-5-en-27-Oic acid 3Β-hydroxycholest-5-en-26-Oic acid 3Β-hydroxycholest-5-en-27-Oic acid 3beta-Hydroxy-5-cholestenoic acid C27H44O3 416.646 416.329045277 (2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid (2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid 56845-87-5 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 WVXOMPRLWLXFAP-KQOPCUSDSA-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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-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 Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Delta-5-steroid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Aliphatic homopolycyclic compounds 3beta-hydroxycholest-5-en-26-oic acid C27 bile acids, alcohols, and derivatives logp 5.57 ALOGPS logs -5.93 ALOGPS logp 6.05 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2R,6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]-2-methylheptanoic acid ChemAxon average_mass 416.646 ChemAxon mono_mass 416.329045277 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC[C@@H](C)C(O)=O ChemAxon formula C27H44O3 ChemAxon inchi InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18-,20+,21+,22-,23+,24+,26+,27-/m1/s1 ChemAxon inchikey WVXOMPRLWLXFAP-KQOPCUSDSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 122.31 ChemAxon polarizability 51.55 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 2441068 Specdb::MsMs 2441069 Specdb::MsMs 2441070 Specdb::MsMs 2524260 Specdb::MsMs 2524261 Specdb::MsMs 2524262 Specdb::CMs 147454 FDB111635 25942571 40579073 86378 BMDBP00024 Prostacyclin synthase Q29626 PTGIS Enzyme BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme