1.0 2010-04-08 22:06:08 UTC 2019-11-26 02:59:53 UTC FDB004210 Cholest-7-en-3beta-ol Cholest-7-en-3beta-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Cholest-7-en-3beta-ol can be found in garden onion and oat, which makes cholest-7-en-3beta-ol a potential biomarker for the consumption of these food products. C27H46O 386.6535 386.354866094 (2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol (2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1 IZVFFXVYBHFIHY-HRBMGCSQSA-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 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids Cyclic alcohols and derivatives Delta-7-steroids Hydrocarbon derivatives Secondary alcohols 3-beta-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-7-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol logp 7.40 ALOGPS logs -7.04 ALOGPS solubility 3.50e-05 g/l ALOGPS logp 7.11 ChemAxon pka_strongest_acidic 18.36 ChemAxon pka_strongest_basic -1.3 ChemAxon iupac (2S,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol ChemAxon average_mass 386.6535 ChemAxon mono_mass 386.354866094 ChemAxon smiles CC(C)CCC[C@@H](C)C1CCC2C3=CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H46O ChemAxon inchi InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h10,18-21,23-25,28H,6-9,11-17H2,1-5H3/t19-,20?,21+,23?,24?,25?,26+,27-/m1/s1 ChemAxon inchikey IZVFFXVYBHFIHY-HRBMGCSQSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 120.62 ChemAxon polarizability 50.41 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 90819 Specdb::MsMs 90820 Specdb::MsMs 90821 Specdb::MsMs 154074 Specdb::MsMs 154075 Specdb::MsMs 154076 Specdb::MsMs 3600140 Specdb::MsMs 3600141 Specdb::MsMs 3600142 Specdb::MsMs 3600143 Specdb::MsMs 3600144 Specdb::MsMs 3600145 Garden onion Type 1 specific Allium cepa 4679 Oat Type 1 specific Avena sativa 4498