1.0 2010-04-08 22:07:11 UTC 2019-11-26 03:01:11 UTC FDB006549 6beta-Hydroxystigmast-4-en-3-one 6beta-hydroxystigmast-4-en-3-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 6beta-hydroxystigmast-4-en-3-one can be found in date, which makes 6beta-hydroxystigmast-4-en-3-one a potential biomarker for the consumption of this food product. C29H48O2 428.6902 428.36543078 (2R,8R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one (2R,8R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one CC[C@H](CC[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,27-,28-,29-/m1/s1 IWNCBADONFSAAW-KJECILJDSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-oxo delta-4-steroids 6-hydroxysteroids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols Triterpenoids 3-oxo-delta-4-steroid 3-oxosteroid 6-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Stigmastane-skeleton Triterpenoid logp 6.26 ALOGPS logs -6.91 ALOGPS solubility 5.33e-05 g/l ALOGPS logp 7.18 ChemAxon pka_strongest_acidic 14.55 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2R,8R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 428.6902 ChemAxon mono_mass 428.36543078 ChemAxon smiles CC[C@H](CC[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C)C(C)C ChemAxon formula C29H48O2 ChemAxon inchi InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22?,23?,24?,25?,27-,28-,29-/m1/s1 ChemAxon inchikey IWNCBADONFSAAW-KJECILJDSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 130.23 ChemAxon polarizability 53.74 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 87828 Specdb::MsMs 87829 Specdb::MsMs 87830 Specdb::MsMs 150420 Specdb::MsMs 150421 Specdb::MsMs 150422 Specdb::MsMs 3603053 Specdb::MsMs 3603054 Specdb::MsMs 3603055 Specdb::MsMs 3603056 Specdb::MsMs 3603057 Specdb::MsMs 3603058 Apple Type 1 specific Malus pumila 283210 Date Type 1 specific Phoenix dactylifera 42345