1.0 2016-09-30 23:05:04 UTC 2020-05-21 16:28:48 UTC BMDB0003533 BMDB03533 3a,7a,12a-Trihydroxy-5b-cholestan-26-al (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxycholestan-26-al 3,7,12-Trihydroxycholestan-26-al (3a,5b,7a,12a)-3,7,12-Trihydroxycholestan-26-al (3Α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-al 3 alpha,7-alpha,12 alpha-Trihydroxy-5 beta-cholestan-26-al (6R)-2-Methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanal 3-alpha-7-alpha-12-alpha-Trihydroxy-5-beta-cholestan-26-al 3alpha,7-alpha,12alpha-Trihydroxy-5beta-cholestan-26-al C27H46O4 434.6517 434.33960996 (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal 3836-01-9 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C=O InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 USFJGINJGUIFSY-XZULNKEGSA-N belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Aldehydes Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Oxosteroids Polyols Secondary alcohols 12-hydroxysteroid 26-oxosteroid 27-oxosteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aldehyde Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Polyol Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds 12alpha-hydroxy steroid 26-oxo steroid 3alpha-hydroxy steroid 7alpha-hydroxy steroid C27 bile acids, alcohols, and derivatives C27 bile acids, alcohols, and derivatives cholestanoid Solid logp 4.265 logp 3.92 ALOGPS logs -4.52 ALOGPS logp 3.76 ChemAxon pka_strongest_acidic 16.07 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanal ChemAxon average_mass 434.6517 ChemAxon mono_mass 434.33960996 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)C=O ChemAxon formula C27H46O4 ChemAxon inchi InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h15-25,29-31H,5-14H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 ChemAxon inchikey USFJGINJGUIFSY-XZULNKEGSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 123.64 ChemAxon polarizability 52.42 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 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 Bile Acid Biosynthesis SMP0087236 Specdb::CMs 24365 Specdb::CMs 38620 Specdb::CMs 166372 Specdb::MsMs 319954 Specdb::MsMs 319955 Specdb::MsMs 319956 Specdb::MsMs 367225 Specdb::MsMs 367226 Specdb::MsMs 367227 Specdb::MsMs 3042739 Specdb::MsMs 3042740 Specdb::MsMs 3042741 Specdb::MsMs 3097417 Specdb::MsMs 3097418 Specdb::MsMs 3097419 C01301 388578 439479 FDB023188 37315 16466 Dayal B; Tint G S; Batta A K; Shefer S; Salen G Synthesis of biological precursors of cholic acid II. Steroids (1981), 37(2), 205-11. BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme