1.02010-04-08 22:04:39 UTC2020-02-24 19:10:11 UTCFDB000634Kaempferol 3-glucuronideIsolated from the leaves of Euphorbia lathyris, Euphorbia cyparissias, Anemone alpina and Phaseolus vulgaris (kidney bean) and many other plants [CCD]. Kaempferol 3-glucuronide is found in many foods, some of which are dill, fennel, strawberry, and green bean.Kaempferol 3-glucuronideKaempferol 3-O-glucuronideC21H18O12462.3604462.079826046-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid22688-78-4OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=OInChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)FNTJVYCFNVUBOL-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-3-o-glucuronides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to glucuronic acid at the C3-position.Flavonoid-3-O-glucuronidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAcetalsBenzene and substituted derivativesBeta hydroxy acids and derivativesCarbonyl compoundsCarboxylic acidsChromonesFlavonesFlavonoid-3-O-glycosidesHeteroaromatic compoundsHexosesHydrocarbon derivativesMonocarboxylic acids and derivativesO-glucuronidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPolyolsPyranones and derivativesSecondary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid1-o-glucuronide4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAromatic heteropolycyclic compoundBenzenoidBenzopyranBeta-hydroxy acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeChromoneFlavoneFlavonoid-3-o-glucuronideFlavonoid-3-o-glycosideGlucuronic acid or derivativesGlycosyl compoundHeteroaromatic compoundHexose monosaccharideHydrocarbon derivativeHydroxy acidHydroxyflavonoidMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glucuronideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolPyranPyranoneSecondary alcoholVinylogous acidlogp1.40logs-2.37solubility1.96e+00 g/lmelting_pointMp 189-190.5°logp0.48pka_strongest_acidic2.71pka_strongest_basic-3.7iupac6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acidaverage_mass462.3604mono_mass462.07982604smilesOC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)OC(C1O)C(O)=OformulaC21H18O12inchiInChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)inchikeyFNTJVYCFNVUBOL-UHFFFAOYSA-Npolar_surface_area203.44refractivity107.16polarizability42.39rotatable_bond_count4acceptor_count12donor_count7physiological_charge-2formal_charge0Specdb::CMs19548Specdb::CMs41408Specdb::CMs125341Specdb::CMs157614Specdb::CMs157616Specdb::CMs157618Specdb::CMs157620Specdb::CMs172344Specdb::CMs280185Specdb::CMs918348Specdb::CMs918349Specdb::CMs918350Specdb::CMs918351Specdb::CMs918352Specdb::CMs918353Specdb::CMs918354Specdb::CMs918355Specdb::CMs918356Specdb::CMs918357Specdb::CMs918358Specdb::CMs918359Specdb::CMs918360Specdb::CMs918361Specdb::CMs918362Specdb::CMs918363Specdb::MsMs9221Specdb::MsMs9222Specdb::MsMs9223Specdb::MsMs11033Specdb::MsMs11034Specdb::MsMs11035Specdb::MsMs15893Specdb::MsMs15894Specdb::MsMs15895Specdb::MsMs17705Specdb::MsMs17706Specdb::MsMs17707Specdb::MsMs2226233Specdb::MsMs2228491Specdb::MsMs2228549Specdb::MsMs2230877Specdb::MsMs2231018Specdb::MsMs2231912Specdb::MsMs2232307Specdb::MsMs2233205Specdb::MsMs2233414Specdb::MsMs2235506Specdb::MsMs2252676Specdb::MsMs2253796Specdb::MsMs2254557HMDB29500#<Reference:0x000055567414bd90>BlackberryType 1specificRubus5.65.65.6mg/100 gChicoryType 1specificCichorium intybus13427Common beanType 1specificPhaseolus vulgaris38850.080.080.08mg/100 gDillType 1specificAnethum graveolens40922EndiveType 1specificCichorium endivia11428016.71519218.50423121514.926153183mg/100 gFennelType 1specificFoeniculum vulgare48038Green beanType 1specificPhaseolus vulgaris38850.080.080.08mg/100 gLettuceType 1specificLactuca sativa42360.00.00.0mg/100 gMung beanType 1specificVigna radiata157791PulsesUnknowngenericRed raspberryType 1specificRubus idaeus322470.2069230.2069230780.206923078mg/100 gSacred lotusType 1specificNelumbo nucifera4432StrawberryType 1specificFragaria X ananassa37470.200880.2008803890.200880389mg/100 gTropical highland blackberryType 1specificRubus adenotrichos5.65.65.6mg/100 gYellow wax beanType 1specificPhaseolus vulgaris3885UDP-glucuronosyltransferase 1-1P22309UGT1A1UDP-glucuronosyltransferase 1-4P22310UGT1A4UDP-glucuronosyltransferase 1-6P19224UGT1A6UDP-glucuronosyltransferase 1-9O60656UGT1A9UDP-glucuronosyltransferase 2B4P06133UGT2B4UDP-glucuronosyltransferase 2B7P16662UGT2B7