1.0 2010-04-08 22:13:28 UTC 2025-11-19 02:08:13 UTC FDB018054 Ergost-4-en-3-one Ergost-4-en-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Ergost-4-en-3-one can be found in soy bean, which makes ergost-4-en-3-one a potential biomarker for the consumption of this food product. C28H46O 398.6642 398.354866094 (1S,2R,10S,11S,14R,15R)-14-[(2R)-5,6-dimethylheptan-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)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(C)C(C)C InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1 QQIOPZFVTIHASB-SRGSQMPJSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ergosterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic homopolycyclic compounds 3-oxo delta-4-steroids Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides 3-oxo-delta-4-steroid 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Cyclohexenone Delta-4-steroid Ergosterol-skeleton Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid logp 6.40 ALOGPS logs -7.32 ALOGPS solubility 1.92e-05 g/l ALOGPS logp 7.97 ChemAxon pka_strongest_acidic 19.09 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1S,2R,10S,11S,14R,15R)-14-[(2R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one ChemAxon average_mass 398.6642 ChemAxon mono_mass 398.354866094 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(C)C(C)C ChemAxon formula C28H46O ChemAxon inchi InChI=1S/C28H46O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h17-20,23-26H,7-16H2,1-6H3/t19?,20-,23+,24-,25+,26+,27+,28-/m1/s1 ChemAxon inchikey QQIOPZFVTIHASB-SRGSQMPJSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 124.11 ChemAxon polarizability 51.61 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 68724 Specdb::MsMs 68725 Specdb::MsMs 68726 Specdb::MsMs 126828 Specdb::MsMs 126829 Specdb::MsMs 126830 Specdb::MsMs 3606296 Specdb::MsMs 3606297 Specdb::MsMs 3606298 Specdb::MsMs 3606299 Specdb::MsMs 3606300 Specdb::MsMs 3606301 Soy bean Type 1 specific Glycine max 3847