1.0 2010-04-08 22:07:12 UTC 2019-11-26 03:01:12 UTC FDB006563 Stigmast-4,22-diene-3,6-dione Stigmast-4,22-diene-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Stigmast-4,22-diene-3,6-dione can be found in date, which makes stigmast-4,22-diene-3,6-dione a potential biomarker for the consumption of this food product. C29H44O2 424.6585 424.334130652 (2R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione (2R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C29H44O2/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/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 XWHBTBBUPBKDBB-JSVHFKQASA-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-oxosteroids Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-delta-4-steroid 3-oxosteroid 6-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp 5.71 ALOGPS logs -6.86 ALOGPS solubility 5.88e-05 g/l ALOGPS logp 7.38 ChemAxon pka_strongest_acidic 19.65 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione ChemAxon average_mass 424.6585 ChemAxon mono_mass 424.334130652 ChemAxon smiles CC[C@@H](C(C)C)\C=C\[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C29H44O2 ChemAxon inchi InChI=1S/C29H44O2/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/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/b9-8+/t19-,20-,22?,23?,24?,25?,28-,29-/m1/s1 ChemAxon inchikey XWHBTBBUPBKDBB-JSVHFKQASA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 130.52 ChemAxon polarizability 52.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 86787 Specdb::MsMs 86788 Specdb::MsMs 86789 Specdb::MsMs 149154 Specdb::MsMs 149155 Specdb::MsMs 149156 Specdb::MsMs 3603092 Specdb::MsMs 3603093 Specdb::MsMs 3603094 Specdb::MsMs 3603095 Specdb::MsMs 3603096 Specdb::MsMs 3603097 Date Type 1 specific Phoenix dactylifera 42345