1.02010-04-08 22:04:38 UTC2020-02-24 19:11:10 UTCFDB000600Isolimocitrol3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4h-chromen-4-one is a member of the class of compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4h-chromen-4-one is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4h-chromen-4-one can be found in lemon, which makes 3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4h-chromen-4-one a potential biomarker for the consumption of this food product. 3,3',5,7-Tetrahydroxy-4',6,8-trimethoxyflavone3',5,7-Trihydroxy-4',6,8-trimethoxyflavonolIsolimocitrolC18H16O9376.3142376.079432113,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-one3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxychromen-4-one1171-97-7COC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2OInChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3BWMPBUKVVAIQMC-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.FlavonolsOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids3-hydroxyflavonoids4'-O-methylated flavonoids5-hydroxyflavonoids6-O-methylated flavonoids7-hydroxyflavonoids8-O-methylated flavonoidsAlkyl aryl ethersAnisolesChromonesHeteroaromatic compoundsHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesOxacyclic compoundsPhenoxy compoundsPolyolsPyranones and derivativesVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid3-hydroxyflavone3-hydroxyflavonoid4p-methoxyflavonoid-skeleton5-hydroxyflavonoid6-methoxyflavonoid-skeleton7-hydroxyflavonoid8-methoxyflavonoid-skeletonAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranChromoneEtherHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPolyolPyranPyranoneVinylogous acidlogp2.02logs-3.43solubility1.41e-01 g/lmelting_pointMp 236-238°logp1.99pka_strongest_acidic6.44pka_strongest_basic-4iupac3,5,7-trihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4H-chromen-4-oneaverage_mass376.3142mono_mass376.07943211smilesCOC1=C(O)C=C(C=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(O)C(OC)=C2OformulaC18H16O9inchiInChI=1S/C18H16O9/c1-24-9-5-4-7(6-8(9)19)15-13(22)11(20)10-12(21)17(25-2)14(23)18(26-3)16(10)27-15/h4-6,19,21-23H,1-3H3inchikeyBWMPBUKVVAIQMC-UHFFFAOYSA-Npolar_surface_area134.91refractivity94.27polarizability36.32rotatable_bond_count4acceptor_count9donor_count4physiological_charge-1formal_charge0Specdb::CMs56843Specdb::CMs67320Specdb::CMs171547Specdb::MsMs101628Specdb::MsMs101629Specdb::MsMs101630Specdb::MsMs167274Specdb::MsMs167275Specdb::MsMs167276Specdb::MsMs2739277Specdb::MsMs2739278Specdb::MsMs2739279Specdb::MsMs2970081Specdb::MsMs2970082Specdb::MsMs2970083LemonType 1specificCitrus limon2708