1.0 2010-04-08 22:07:48 UTC 2019-11-26 03:01:50 UTC FDB007831 Zerumbodienone Zerumbodienone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Zerumbodienone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Zerumbodienone can be found in ginger, which makes zerumbodienone a potential biomarker for the consumption of this food product. C14H22O 206.3239 206.167065326 (1E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-en-3-one (1E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-en-3-one CCC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)C InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3/b9-8+/t13-/m1/s1 VBPVRSYPVFNWFV-MMQHEFTJSA-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 Acryloyl compounds Enones Hydrocarbon derivatives Ketones Organic oxides Acryloyl-group Aliphatic homomonocyclic compound Alpha,beta-unsaturated ketone Carbonyl group Cyclofarsesane sesquiterpenoid Enone Hydrocarbon derivative Ionone derivative Ketone Megastigmane sesquiterpenoid Organic oxide Organic oxygen compound Organooxygen compound Sesquiterpenoid logp 4.29 ALOGPS logs -4.69 ALOGPS solubility 4.21e-03 g/l ALOGPS logp 4.08 ChemAxon pka_strongest_basic -5 ChemAxon iupac (1E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-en-3-one ChemAxon average_mass 206.3239 ChemAxon mono_mass 206.167065326 ChemAxon smiles CCC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)C ChemAxon formula C14H22O ChemAxon inchi InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h8-9,13H,2,5-7,10H2,1,3-4H3/b9-8+/t13-/m1/s1 ChemAxon inchikey VBPVRSYPVFNWFV-MMQHEFTJSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 65.64 ChemAxon polarizability 25.01 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 93312 Specdb::MsMs 93313 Specdb::MsMs 93314 Specdb::MsMs 157056 Specdb::MsMs 157057 Specdb::MsMs 157058 Specdb::MsMs 3604436 Specdb::MsMs 3604437 Specdb::MsMs 3604438 Specdb::MsMs 3605449 Specdb::MsMs 3605450 Specdb::MsMs 3605451 Ginger Type 1 specific Zingiber officinale 94328