1.02010-04-08 22:05:06 UTC2019-11-26 02:56:39 UTCFDB001764Apo-9-zeaxanthinoneApo-9-zeaxanthinone is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Apo-9-zeaxanthinone is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Apo-9-zeaxanthinone can be found in a number of food items such as red bell pepper, yellow bell pepper, green bell pepper, and pepper (c. annuum), which makes apo-9-zeaxanthinone a potential biomarker for the consumption of these food products. C13H20O2208.2967208.146329884(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-one(3R)-hydroxy-β-ionone50281-38-4O[C@@H]1CC(C)=C(\C=C\C(C)=O)C(C)(C)C1InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1HFRZSVYKDDZRQY-MVIFTORASA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.SesquiterpenoidsOrganic compoundsLipids and lipid-like moleculesPrenol lipidsSesquiterpenoidsAliphatic homomonocyclic compoundsAcryloyl compoundsEnonesHydrocarbon derivativesKetonesOrganic oxidesSecondary alcoholsAcryloyl-groupAlcoholAliphatic homomonocyclic compoundAlpha,beta-unsaturated ketoneCarbonyl groupCyclofarsesane sesquiterpenoidEnoneHydrocarbon derivativeIonone derivativeKetoneMegastigmane sesquiterpenoidOrganic oxideOrganic oxygen compoundOrganooxygen compoundSecondary alcoholSesquiterpenoidapo carotenoid monoterpenoidlogp2.10logs-2.46solubility7.26e-01 g/llogp1.89pka_strongest_acidic18.91pka_strongest_basic-1.1iupac(3E)-4-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]but-3-en-2-oneaverage_mass208.2967mono_mass208.146329884smilesO[C@@H]1CC(C)=C(\C=C\C(C)=O)C(C)(C)C1formulaC13H20O2inchiInChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6,11,15H,7-8H2,1-4H3/b6-5+/t11-/m1/s1inchikeyHFRZSVYKDDZRQY-MVIFTORASA-Npolar_surface_area37.3refractivity63.49polarizability24.05rotatable_bond_count2acceptor_count2donor_count1physiological_charge0formal_charge0Specdb::MsIr7319Specdb::MsIr7320Specdb::MsIr7321Specdb::CMs131740Specdb::CMs139474Specdb::MsMs105519Specdb::MsMs105520Specdb::MsMs105521Specdb::MsMs172026Specdb::MsMs172027Specdb::MsMs172028Specdb::MsMs2746717Specdb::MsMs2746718Specdb::MsMs2746719Specdb::MsMs2932260Specdb::MsMs2932261Specdb::MsMs2932262Green bell pepperType 1specificCapsicum annuum4072Italian sweet red pepperType 1specificCapsicum annuum4072Orange bell pepperType 1specificCapsicum annuum4072PepperType 1specificCapsicum annuum4072Red bell pepperType 1specificCapsicum annuum4072Yellow bell pepperType 1specificCapsicum annuum4072