1.0 2011-09-21 01:58:27 UTC 2017-03-11 23:01:08 UTC FDB029614 4b-Hydroxycholesterol 4[beta]-Hydroxycholesterol is a new endogenous CYP3A marker: relationship to CYP3A5 genotype, quinine 3-hydroxylation and sex in Koreans, Swedes and Tanzanians [HMDB] (4b)-4-Hydroxycholesterol (4b)-cholest-5-ene-3b,4-diol (4b)-cholest-5-ene-3beta,4-diol 4-Hydroxycholesterol 4b-Cholest-5-ene-3b,4-diol 4beta-Hydroxycholesterol Cholest-5-en-3b,4b-diol Cholest-5-en-3beta,4b-diol Cholest-5-ene-3,4-diol Cholest-5-ene-3b,4b-diol C27H46O2 402.6529 402.349780716 (1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,6-diol 4β-hydroxy-cholesterol 17320-10-4 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 CZDKQKOAHAICSF-JSAMMMMSSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 1,2-diols 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols 1,2-diol 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 4-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol 3beta-sterol Cholesterol and derivatives diol oxysterol Solid logp 6.16 ALOGPS logs -6.17 ALOGPS solubility 2.74e-04 g/l ALOGPS logp 6.19 ChemAxon pka_strongest_acidic 13.5 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-ene-5,6-diol ChemAxon average_mass 402.6529 ChemAxon mono_mass 402.349780716 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C ChemAxon formula C27H46O2 ChemAxon inchi InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1 ChemAxon inchikey CZDKQKOAHAICSF-JSAMMMMSSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 121.82 ChemAxon polarizability 51.39 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26459 Specdb::CMs 40147 Specdb::CMs 159840 Specdb::MsMs 324661 Specdb::MsMs 324662 Specdb::MsMs 324663 Specdb::MsMs 373123 Specdb::MsMs 373124 Specdb::MsMs 373125 Specdb::MsMs 3051590 Specdb::MsMs 3051591 Specdb::MsMs 3051592 Specdb::MsMs 3119713 Specdb::MsMs 3119714 Specdb::MsMs 3119715 HMDB13643