1.0 2016-09-30 22:42:49 UTC 2020-05-21 16:28:48 UTC BMDB0001231 BMDB01231 27-Deoxy-5b-cyprinol (3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,26-tetrol 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholestane 5beta-Cholestane 3alpha,7alpha,12alpha,27-tetrol 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetraol Cholestane-3,7,12,26(27)-tetrol Cholestane-3,7,12,26-tetrol Cholestane-3,7,12,27-tetrol 5beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol (3a,5b,7a,12a)-Cholestane-3,7,12,26-tetrol (3Α,5β,7α,12α)-cholestane-3,7,12,26-tetrol 3a,7a,12a,26-Tetrahydroxy-5b-cholestane 3Α,7α,12α,26-tetrahydroxy-5β-cholestane 5b-Cholestane 3a,7a,12a,27-tetrol 5Β-cholestane 3α,7α,12α,27-tetrol 5b-Cholestane-3a,7a,12a,26-tetraol 5Β-cholestane-3α,7α,12α,26-tetraol 5b-Cholestane-3a,7a,12a,26-tetrol 5Β-cholestane-3α,7α,12α,26-tetrol (25R)-5-beta-Cholestane-3-alpha,7-alpha,12-alpha,26-tetraol 5-b-Cholestane-3a-7-tetraol 5-beta-Cholestane-3-alpha-7-alpha-12-alpha-26-tetraol 5-beta-Cholestane-3a-7-tetraol 5beta-Cholestane-3alpha,7alpha,12alpha,27-tetraol 5beta-Cholestane-3alpha,7alpha,12alpha,27-tetrol 5beta-Cholestane-3alpha,7alpha,12alpha,27alpha-tetrol 5 beta-Cholestane-3alpha,7alpha,12alpha,26-tetrol 5-CTTL Cholestane-3,7,12,26-tetrol, (3alpha,5alpha,7alpha,12alpha)-isomer C27H48O4 436.6676 436.355260024 (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol 5-cttl 862-53-3 [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)CO InChI=1S/C27H48O4/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/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 XJZGNVBLVFOSKJ-XZULNKEGSA-N belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Tetrahydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Polyols Primary alcohols Secondary alcohols 12-hydroxysteroid 26-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Primary alcohol Secondary alcohol Tetrahydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds 12alpha-hydroxy steroid 26-hydroxy steroid 3alpha-hydroxy steroid 7alpha-hydroxy steroid C27 bile acids, alcohols, and derivatives C27 bile acids, alcohols, and derivatives Solid logp 3.77 ALOGPS logs -4.32 ALOGPS logp 3.62 ChemAxon pka_strongest_acidic 17.42 ChemAxon pka_strongest_basic -0.15 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol ChemAxon average_mass 436.6676 ChemAxon mono_mass 436.355260024 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)CO ChemAxon formula C27H48O4 ChemAxon inchi InChI=1S/C27H48O4/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/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 ChemAxon inchikey XJZGNVBLVFOSKJ-XZULNKEGSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 124.73 ChemAxon polarizability 53.38 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 4 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 12535 Specdb::CMs 37985 Specdb::CMs 132521 Specdb::CMs 140255 Specdb::MsMs 293593 Specdb::MsMs 293594 Specdb::MsMs 293595 Specdb::MsMs 334099 Specdb::MsMs 334100 Specdb::MsMs 334101 Specdb::MsMs 2337379 Specdb::MsMs 2337380 Specdb::MsMs 2337381 Specdb::MsMs 2629166 Specdb::MsMs 2629167 Specdb::MsMs 2629168 C05446 167758 FDB022502 17278 193321 45828 6095 BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme