1.0 2016-09-30 23:20:16 UTC 2020-05-11 20:41:25 UTC BMDB0006119 BMDB06119 7b-Hydroxycholesterol (3beta,7beta)-Cholest-5-ene-3,7-diol 7-HYDROXYCHOLESTEROL (3b,7b)-Cholest-5-ene-3,7-diol (3Β,7β)-cholest-5-ene-3,7-diol 7b-Hydroxycholesterol 7Β-hydroxycholesterol 7 beta-Hydroxycholesterol Cholest-5-en-3beta,7beta-diol 5-Cholestene-3beta,7beta-diol 7beta-Hydroxycholesterol Cholest-5-ene-3beta,7beta-diol 7beta-Hydroxycholest-5-en-3beta-ol 7β-Hydroxycholest-5-en-3β-ol Cholest-5-ene-3β,7β-diol delta5-Cholestene-3beta,7beta-diol Δ5-Cholestene-3β,7β-diol C27H46O2 402.6529 402.349780716 (1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol (1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol 566-27-8 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[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)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 OYXZMSRRJOYLLO-KGZHIOMZSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids 7-alpha-hydroxysteroids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Secondary alcohols 3-beta-hydroxy-delta-5-steroid 3-beta-hydroxysteroid 3-hydroxy-delta-5-steroid 3-hydroxysteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds 7beta-hydroxy steroid Cholesterol and derivatives oxysterol Solid logp 5.61 ALOGPS logs -5.93 ALOGPS logp 5.96 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -0.83 ChemAxon iupac (1S,2R,5S,9R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-5,9-diol ChemAxon average_mass 402.6529 ChemAxon mono_mass 402.349780716 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[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)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1 ChemAxon inchikey OYXZMSRRJOYLLO-KGZHIOMZSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 122.06 ChemAxon polarizability 51.12 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 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 Specdb::CMs 26239 Specdb::CMs 38961 Specdb::CMs 131309 Specdb::CMs 139043 Specdb::MsMs 264447 Specdb::MsMs 264448 Specdb::MsMs 264449 Specdb::MsMs 284376 Specdb::MsMs 284377 Specdb::MsMs 284378 Specdb::MsMs 2284636 Specdb::MsMs 2284637 Specdb::MsMs 2284638 Specdb::MsMs 3080442 Specdb::MsMs 3080443 Specdb::MsMs 3080444 Specdb::NmrOneD 294475 Specdb::NmrOneD 294476 Specdb::NmrOneD 294477 Specdb::NmrOneD 294478 Specdb::NmrOneD 294479 Specdb::NmrOneD 294480 Specdb::NmrOneD 294481 Specdb::NmrOneD 294482 Specdb::NmrOneD 294483 Specdb::NmrOneD 294484 Specdb::NmrOneD 294485 Specdb::NmrOneD 294486 Specdb::NmrOneD 294487 Specdb::NmrOneD 294488 Specdb::NmrOneD 294489 Specdb::NmrOneD 294490 Specdb::NmrOneD 294491 Specdb::NmrOneD 294492 Specdb::NmrOneD 294493 Specdb::NmrOneD 294494 Placenta Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 DB04706 FDB023832 415508 473141 HCR 42989