1.0 2010-04-08 22:07:12 UTC 2019-11-26 03:01:11 UTC FDB006554 Campest-4-en-3,6-dione Campest-4-en-3,6-dione belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Campest-4-en-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3,6-dione can be found in date, which makes campest-4-en-3,6-dione a potential biomarker for the consumption of this food product. C28H44O2 412.6478 412.334130652 (2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione (2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1 HYALICAWDSDCPS-WKZHPTBASA-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 6-oxosteroids Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Organic oxides 3-oxo-delta-4-steroid 3-oxosteroid 6-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 5.66 ALOGPS logs -6.98 ALOGPS solubility 4.29e-05 g/l ALOGPS logp 7.3 ChemAxon pka_strongest_acidic 19.65 ChemAxon pka_strongest_basic -6.6 ChemAxon iupac (2R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-ene-5,8-dione ChemAxon average_mass 412.6478 ChemAxon mono_mass 412.334130652 ChemAxon smiles CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3CC(=O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C28H44O2 ChemAxon inchi InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1 ChemAxon inchikey HYALICAWDSDCPS-WKZHPTBASA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 124.81 ChemAxon polarizability 51.23 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 78513 Specdb::MsMs 78514 Specdb::MsMs 78515 Specdb::MsMs 138873 Specdb::MsMs 138874 Specdb::MsMs 138875 Specdb::MsMs 3603074 Specdb::MsMs 3603075 Specdb::MsMs 3603076 Specdb::MsMs 3603077 Specdb::MsMs 3603078 Specdb::MsMs 3603079 Date Type 1 specific Phoenix dactylifera 42345