1.02010-04-08 22:07:48 UTC2019-11-26 03:01:50 UTCFDB007831ZerumbodienoneZerumbodienone 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. C14H22O206.3239206.167065326(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-oneCCC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)CInChI=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/s1VBPVRSYPVFNWFV-MMQHEFTJSA-Nlogp4.29logs-4.69solubility4.21e-03 g/llogp4.08pka_strongest_basic-5iupac(1E)-1-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]pent-1-en-3-oneaverage_mass206.3239mono_mass206.167065326smilesCCC(=O)\C=C\[C@@H]1C(=C)CCCC1(C)CformulaC14H22OinchiInChI=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/s1inchikeyVBPVRSYPVFNWFV-MMQHEFTJSA-Npolar_surface_area17.07refractivity65.64polarizability25.01rotatable_bond_count3acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsMs93312Specdb::MsMs93313Specdb::MsMs93314Specdb::MsMs157056Specdb::MsMs157057Specdb::MsMs157058Specdb::MsMs3604436Specdb::MsMs3604437Specdb::MsMs3604438Specdb::MsMs3605449Specdb::MsMs3605450Specdb::MsMs3605451GingerType 1specificZingiber officinale94328