1.0 2016-09-30 22:29:15 UTC 2020-05-21 16:28:48 UTC BMDB0000359 BMDB00359 3a,7a-Dihydroxycoprostanic acid 3alpha,7alpha-Dihydroxy-5beta-cholestanate 3alpha,7alpha-Dihydroxy-5beta-cholestanic acid 3alpha,7alpha-Dihydroxy-5beta-cholestanoate 3alpha,7alpha-Dihydroxy-5beta-cholestanoic acid 3a,7a-Dihydroxy-5b-cholestanate 3a,7a-Dihydroxy-5b-cholestanic acid 3Α,7α-dihydroxy-5β-cholestanate 3Α,7α-dihydroxy-5β-cholestanic acid 3a,7a-Dihydroxy-5b-cholestanoate 3a,7a-Dihydroxy-5b-cholestanoic acid 3Α,7α-dihydroxy-5β-cholestanoate 3Α,7α-dihydroxy-5β-cholestanoic acid 3a,7a-Dihydroxycoprostanate 3a,7a-Dihydroxycoprostanic acid 3alpha,7alpha-Dihydroxycoprostanate 3Α,7α-dihydroxycoprostanate 3Α,7α-dihydroxycoprostanic acid 3a,7a-Dihydroxy-5b-cholestan-26-Oate 3a,7a-Dihydroxy-5b-cholestan-26-Oic acid 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-Oate 3Α,7α-dihydroxy-5β-cholestan-26-Oate 3Α,7α-dihydroxy-5β-cholestan-26-Oic acid (3Α,5β,7α)-3,7-dihydroxycholestan-26-Oic acid (3a,5b,7a)-3,7-Dihydroxycholestan-26-Oic acid (3alpha,5beta,7alpha)-3,7-Dihydroxycholestan-26-Oic acid 3Α,7α-hydroxy-5β-cholestan-26-Oic acid 3a,7a-Hydroxy-5β-cholestan-26-Oic acid 3alpha,7alpha-Hydroxy-5β-cholestan-26-Oic acid 3a,7a-Hydroxy-5b-cholestan-26-Oate 3a,7a-Hydroxy-5b-cholestan-26-Oic acid 3alpha,7alpha-Dihydroxy-5beta-cholestan-26-Oic acid 3alpha,7alpha-Dihydroxycoprostanic acid C27H46O4 434.661 434.339609961 (6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoic acid (6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoic acid 17974-66-2 [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])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O InChI=1S/C27H46O4/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/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 ITZYGDKGRKKBSN-HKFUITGCSA-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. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Fatty acid 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 Aliphatic homopolycyclic compounds 3alpha-hydroxy steroid 7alpha-hydroxy steroid C27 bile acids, alcohols, and derivatives cholestanoid dihydroxy monocarboxylic acid Solid logp 4.02 ALOGPS logs -5.00 ALOGPS logp 5.15 ChemAxon pka_strongest_acidic 4.83 ChemAxon pka_strongest_basic -0.54 ChemAxon iupac (6R)-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptanoic acid ChemAxon average_mass 434.661 ChemAxon mono_mass 434.339609961 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])CC[C@]12C)[C@H](C)CCCC(C)C(O)=O ChemAxon formula C27H46O4 ChemAxon inchi InChI=1S/C27H46O4/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/h16-24,28-29H,5-15H2,1-4H3,(H,30,31)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1 ChemAxon inchikey ITZYGDKGRKKBSN-HKFUITGCSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 123.05 ChemAxon polarizability 52.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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 Bile Acid Biosynthesis SMP0087236 Specdb::MsMs 1230220 Specdb::MsMs 1230221 Specdb::MsMs 1230222 Specdb::MsMs 1345762 Specdb::MsMs 1345763 Specdb::MsMs 1345764 Specdb::MsMs 2827524 Specdb::MsMs 2827525 Specdb::MsMs 2827526 Specdb::MsMs 2852071 Specdb::MsMs 2852072 Specdb::MsMs 2852073 Specdb::CMs 153315 Specdb::CMs 1059398 Specdb::CMs 1059400 Specdb::CMs 1059402 Specdb::CMs 1059404 Specdb::CMs 1059406 Specdb::CMs 1059408 Specdb::CMs 1059410 Specdb::CMs 1059411 Specdb::CMs 1059414 Specdb::CMs 1059416 Specdb::CMs 1059418 Specdb::CMs 1059420 Specdb::CMs 1059422 Specdb::CMs 1059424 FDB021979 4447327 5284239 16577 5348 Hanson, Russell Floyd. Isolation, identification, formation, and metabolism of 3a, 7a-hydroxy-5b-cholestan-26-oic acid in man. (1972), 73 pp. CAN 78:27152 AN 1973:27152 BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme BMDBP03122 Long-chain fatty acid transport protein 1 Q3ZKN0 SLC27A1 Enzyme