1.0 2010-04-08 22:06:48 UTC 2019-11-26 03:00:42 UTC FDB005686 23-Dehydrocholesterol 23-dehydrocholesterol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 23-dehydrocholesterol can be found in sunflower, which makes 23-dehydrocholesterol a potential biomarker for the consumption of this food product. C27H44O 384.6377 384.33921603 (2R,5S,15R)-2,15-dimethyl-14-[(2R,4E)-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol (2R,5S,15R)-2,15-dimethyl-14-[(2R,4E)-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol CC(C)\C=C\C[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H44O/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/h6-7,9,18-19,21-25,28H,8,10-17H2,1-5H3/b7-6+/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 QWRSWWMDQCPOTC-IUYVAJSCSA-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-hydroxy delta-5-steroids 3-beta-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 Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol logp 6.85 ALOGPS logs -6.94 ALOGPS solubility 4.46e-05 g/l ALOGPS logp 6.75 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2R,5S,15R)-2,15-dimethyl-14-[(2R,4E)-6-methylhept-4-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-ol ChemAxon average_mass 384.6377 ChemAxon mono_mass 384.33921603 ChemAxon smiles CC(C)\C=C\C[C@@H](C)C1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H44O ChemAxon inchi InChI=1S/C27H44O/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/h6-7,9,18-19,21-25,28H,8,10-17H2,1-5H3/b7-6+/t19-,21+,22?,23?,24?,25?,26+,27-/m1/s1 ChemAxon inchikey QWRSWWMDQCPOTC-IUYVAJSCSA-N ChemAxon polar_surface_area 20.23 ChemAxon refractivity 121.73 ChemAxon polarizability 49.38 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 67515 Specdb::MsMs 67516 Specdb::MsMs 67517 Specdb::MsMs 125355 Specdb::MsMs 125356 Specdb::MsMs 125357 Specdb::MsMs 3602039 Specdb::MsMs 3602040 Specdb::MsMs 3602041 Specdb::MsMs 3602042 Specdb::MsMs 3602043 Specdb::MsMs 3602044 Sunflower Type 1 specific Helianthus annuus 4232