1.0 2010-04-08 22:07:39 UTC 2025-11-18 23:04:59 UTC FDB007534 9-Hydroxymegastigma-4,6,7-trien-3-one 9-hydroxymegastigma-4,6,7-trien-3-one is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. 9-hydroxymegastigma-4,6,7-trien-3-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 9-hydroxymegastigma-4,6,7-trien-3-one can be found in common grape, which makes 9-hydroxymegastigma-4,6,7-trien-3-one a potential biomarker for the consumption of this food product. 9-HYDROXY-MEGASTIGM-4,6,7-TRIEN-3-ONE C13H18O2 206.2808 206.13067982 4-(3-hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one 4-(3-hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one 109-04-6 CC(O)C=C=C1C(C)=CC(=O)CC1(C)C InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 ZYHHDRRWYJNBAN-UHFFFAOYSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic homomonocyclic compounds Cyclohexenones Hydrocarbon derivatives Organic oxides Secondary alcohols Alcohol Aliphatic homomonocyclic compound Carbonyl group Cyclic ketone Cyclohexenone Hydrocarbon derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Sesquiterpenoid logp 2.17 ALOGPS logs -2.61 ALOGPS solubility 5.08e-01 g/l ALOGPS logp 2.02 ChemAxon pka_strongest_acidic 16.25 ChemAxon pka_strongest_basic -2.3 ChemAxon iupac 4-(3-hydroxybut-1-en-1-ylidene)-3,5,5-trimethylcyclohex-2-en-1-one ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CC(O)C=C=C1C(C)=CC(=O)CC1(C)C ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5,7,10,14H,8H2,1-4H3 ChemAxon inchikey ZYHHDRRWYJNBAN-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 63.12 ChemAxon polarizability 23.49 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 81576 Specdb::MsMs 81577 Specdb::MsMs 81578 Specdb::MsMs 142707 Specdb::MsMs 142708 Specdb::MsMs 142709 Specdb::MsMs 3604097 Specdb::MsMs 3604098 Specdb::MsMs 3604099 Specdb::MsMs 3604100 Specdb::MsMs 3604101 Specdb::MsMs 3604102 Common grape Type 1 specific Vitis vinifera 29760