1.02010-04-08 22:04:24 UTC2019-11-26 02:54:28 UTCFDB000027Malvidin 3-(6''-acetyl-galactoside)Malvidin 3-(6''-acetyl-galactoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Malvidin 3-(6''-acetyl-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-(6''-acetyl-galactoside) can be found in highbush blueberry and lowbush blueberry, which makes malvidin 3-(6''-acetyl-galactoside) a potential biomarker for the consumption of these food products.Malvidin 3-O-(6''-acetyl-galactoside)C25H27O13535.4741535.145165953-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium75-07-0[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])OInChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1WGYWEDJQQFKGID-ZTKYFMRJSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position.Anthocyanidin-3-O-glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-O-methylated flavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAcetalsAlkyl aryl ethersAnisolesAnthocyanidinsCarbonyl compoundsCarboxylic acid estersDimethoxybenzenesFlavonoid-3-O-glycosidesHeteroaromatic compoundsHydrocarbon derivativesMethoxyphenolsMonocarboxylic acids and derivativesMonosaccharidesO-glycosyl compoundsOrganic cationsOrganic oxidesOxacyclic compoundsOxanesPhenoxy compoundsPolyolsSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3p-methoxyflavonoid-skeleton4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAlkyl aryl etherAnisoleAnthocyanidinAnthocyanidin-3-o-glycosideAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterDimethoxybenzeneEtherFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidM-dimethoxybenzeneMethoxybenzeneMethoxyphenolMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glycosyl compoundOrganic cationOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPhenol etherPhenoxy compoundPolyolSecondary alcohollogp1.18logs-3.37solubility2.46e-01 g/llogp0.6pka_strongest_acidic6.38pka_strongest_basic-3.6iupac3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-yliumaverage_mass535.4741mono_mass535.14516595smiles[H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(OC)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])OformulaC25H27O13inchiInChI=1S/C25H26O13/c1-10(26)35-9-19-21(30)22(31)23(32)25(38-19)37-18-8-13-14(28)6-12(27)7-15(13)36-24(18)11-4-16(33-2)20(29)17(5-11)34-3/h4-8,19,21-23,25,30-32H,9H2,1-3H3,(H2-,27,28,29)/p+1/t19-,21+,22+,23-,25?/m1/s1inchikeyWGYWEDJQQFKGID-ZTKYFMRJSA-Opolar_surface_area197.74refractivity136.35polarizability51.27rotatable_bond_count8acceptor_count12donor_count6physiological_charge0formal_charge1Specdb::MsMs43569Specdb::MsMs43570Specdb::MsMs43571Specdb::MsMs176193Specdb::MsMs176194Specdb::MsMs176195Canada blueberryType 1specificVaccinium myrtilloides1503870Highbush blueberryType 1specificVaccinium corymbosum692662.6511692.65116932.6511693mg/100 gLowbush blueberryType 1specificVaccinium angustifolium4723695.7956355.7956348185.795634818mg/100 g