1.0 2010-04-08 22:06:47 UTC 2025-11-18 22:59:42 UTC FDB005657 Stigmasta-4-22-dien-3-one Stigmasta-4-22-dien-3-one belongs to stigmastanes and derivatives class of compounds. Those 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. Stigmasta-4-22-dien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Stigmasta-4-22-dien-3-one can be found in soy bean, which makes stigmasta-4-22-dien-3-one a potential biomarker for the consumption of this food product. (22E)-Stigmasta-4,22-dien-3-one 4,22-Cholestadien-24-ethyl-3-one 4,22-Stigmastadiene-3-one Stigmasta-4,22-dien-3-one Stigmastadienone C29H46O 410.6749 410.354866094 (1S,2R,10S,11S,14R,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-en-5-one (1S,2R,10S,11S,14R,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-en-5-one CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 MKGZDUKUQPPHFM-LPJPOILFSA-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 Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-delta-4-steroid 3-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 6.47 ALOGPS logs -7.35 ALOGPS solubility 1.85e-05 g/l ALOGPS logp 8.05 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1S,2R,10S,11S,14R,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-en-5-one ChemAxon average_mass 410.6749 ChemAxon mono_mass 410.354866094 ChemAxon smiles CC[C@@H](C(C)C)\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ChemAxon formula C29H46O ChemAxon inchi InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,18-21,24-27H,7,10-17H2,1-6H3/b9-8+/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1 ChemAxon inchikey MKGZDUKUQPPHFM-LPJPOILFSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 129.83 ChemAxon polarizability 52.42 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 76278 Specdb::MsMs 76279 Specdb::MsMs 76280 Specdb::MsMs 136077 Specdb::MsMs 136078 Specdb::MsMs 136079 Specdb::MsMs 3601994 Specdb::MsMs 3601995 Specdb::MsMs 3601996 Specdb::MsMs 3601997 Specdb::MsMs 3601998 Specdb::MsMs 3601999 Soy bean Type 1 specific Glycine max 3847