1.02010-04-08 22:05:00 UTC2019-11-26 02:56:35 UTCFDB0015515,4'-Dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide is a member of the class of compounds known as flavonoid o-glucuronides. Flavonoid o-glucuronides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid. 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide can be found in spinach, which makes 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone 4'-glucuronide a potential biomarker for the consumption of this food product. 5,4'-Dihydroxy-3,3'-dimethoxy-6:7-methylenedioxyflavone 4'-O-glucuronideC24H22O14534.4231534.100955412(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acid298-02-2COC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1InChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1SYRSHYBWNZNHHW-NKUGBYDDSA-N belongs to the class of organic compounds known as flavonoid o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid.Flavonoid O-glucuronidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-hydroxy-4-unsubstituted benzenoids3'-O-methylated flavonoids3-O-methylated flavonoids3-methoxychromones5-hydroxyflavonoidsAcetalsAlkyl aryl ethersAnisolesBenzodioxolesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsFlavonesHeteroaromatic compoundsHydrocarbon derivativesMethoxybenzenesMonocarboxylic acids and derivativesMonosaccharidesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPhenoxy compoundsPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-4-unsubstituted benzenoid1-o-glucuronide3-methoxychromone3-methoxyflavonoid-skeleton3p-methoxyflavonoid-skeleton5-hydroxyflavonoidAcetalAlcoholAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzodioxoleBenzopyranBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeChromoneEtherFlavoneFlavonoid-4p-o-glucuronideGlucuronic acid or derivativesGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxy acidHydroxyflavonoidMethoxybenzeneMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenol etherPhenolic glycosidePhenoxy compoundPolyolPyranPyranoneSecondary alcoholVinylogous acidlogp0.99logs-2.87solubility7.17e-01 g/llogp0.39pka_strongest_acidic3.06pka_strongest_basic-3.7iupac(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-{9-hydroxy-7-methoxy-8-oxo-2H,8H-[1,3]dioxolo[4,5-g]chromen-6-yl}-2-methoxyphenoxy)oxane-2-carboxylic acidaverage_mass534.4231mono_mass534.100955412smilesCOC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(=C1)C1=C(OC)C(=O)C2=C(O)C3=C(OCO3)C=C2O1formulaC24H22O14inchiInChI=1S/C24H22O14/c1-32-10-5-8(3-4-9(10)37-24-18(29)16(27)17(28)22(38-24)23(30)31)19-21(33-2)15(26)13-11(36-19)6-12-20(14(13)25)35-7-34-12/h3-6,16-18,22,24-25,27-29H,7H2,1-2H3,(H,30,31)/t16-,17-,18+,22-,24+/m0/s1inchikeySYRSHYBWNZNHHW-NKUGBYDDSA-Npolar_surface_area199.9refractivity121.89polarizability50.35rotatable_bond_count6acceptor_count14donor_count5physiological_charge-1formal_charge0Specdb::MsMs52509Specdb::MsMs52510Specdb::MsMs52511Specdb::MsMs155562Specdb::MsMs155563Specdb::MsMs155564Specdb::MsMs3597744Specdb::MsMs3597745Specdb::MsMs3597746Specdb::MsMs3597747Specdb::MsMs3597748Specdb::MsMs3597749SpinachType 1specificSpinacia oleracea356237.36965537.36965495137.369654951mg/100 g