1.0 2010-04-08 22:04:24 UTC 2019-11-26 02:54:28 UTC FDB000027 Malvidin 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) C25H27O13 535.4741 535.14516595 3-{[(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-ylium 3-{[(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-ylium 75-07-0 [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])O InChI=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/s1 WGYWEDJQQFKGID-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-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Carbonyl compounds Carboxylic acid esters Dimethoxybenzenes Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dimethoxybenzene Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol logp 1.18 ALOGPS logs -3.37 ALOGPS solubility 2.46e-01 g/l ALOGPS logp 0.6 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(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-ylium ChemAxon average_mass 535.4741 ChemAxon mono_mass 535.14516595 ChemAxon smiles [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])O ChemAxon formula C25H27O13 ChemAxon inchi InChI=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/s1 ChemAxon inchikey WGYWEDJQQFKGID-ZTKYFMRJSA-O ChemAxon polar_surface_area 197.74 ChemAxon refractivity 136.35 ChemAxon polarizability 51.27 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 43569 Specdb::MsMs 43570 Specdb::MsMs 43571 Specdb::MsMs 176193 Specdb::MsMs 176194 Specdb::MsMs 176195 Canada blueberry Type 1 specific Vaccinium myrtilloides 1503870 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 2.651169 2.6511693 2.6511693 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 5.795635 5.795634818 5.795634818 mg/100 g