1.0 2010-04-08 22:12:57 UTC 2025-11-19 01:52:37 UTC FDB017209 Malvidin 3-(6-acetylglucoside) Isolated from grape skins of port wine. Malvidin 3-(6-acetylglucoside) is found in many foods, some of which are alcoholic beverages, common grape, fruits, and summer grape. Malvidin 3-(6-acetyl-glucoside) Malvidin 3-(6-acetylglucoside) Malvidin 3-(6''-acetyl-glucoside) Malvidin 3-(6''-acetylglucoside) C25H27O13 535.4741 535.14516595 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium 3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1lambda4-chromen-1-ylium 101072-66-6 COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2 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 WGYWEDJQQFKGID-UHFFFAOYSA-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 2.01 ALOGPS logs -3.31 ALOGPS solubility 2.81e-01 g/l ALOGPS logp 0.6 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-({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 COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C(C=C1OC1OC(COC(C)=O)C(O)C(O)C1O)C(O)=CC(O)=C2 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 ChemAxon inchikey WGYWEDJQQFKGID-UHFFFAOYSA-O ChemAxon polar_surface_area 197.74 ChemAxon refractivity 136.35 ChemAxon polarizability 51.69 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 94176 Specdb::MsMs 94177 Specdb::MsMs 94178 Specdb::MsMs 158163 Specdb::MsMs 158164 Specdb::MsMs 158165 Specdb::MsMs 2651165 Specdb::MsMs 2651166 Specdb::MsMs 2651167 Specdb::CMs 24491 Specdb::CMs 45641 Specdb::CMs 249686 Specdb::CMs 249687 Specdb::CMs 249688 Specdb::CMs 249689 Specdb::CMs 249690 Specdb::CMs 249691 Specdb::CMs 249692 Specdb::CMs 249693 Specdb::CMs 249694 Specdb::CMs 249695 Specdb::CMs 249696 Specdb::CMs 249697 Specdb::CMs 249698 Specdb::CMs 249699 Specdb::CMs 249700 Specdb::CMs 249701 Specdb::CMs 249702 Specdb::CMs 249703 Specdb::CMs 249704 Specdb::CMs 249705 Specdb::CMs 249706 Specdb::CMs 249707 Specdb::CMs 249708 HMDB38008 #<Reference:0x000055ce30246ae0> Alcoholic beverages Unknown generic Canada blueberry Type 1 specific Vaccinium myrtilloides 1503870 Common grape Type 1 specific Vitis vinifera 29760 9.66 9.659999847 9.659999847 mg/100 g Fruits Unknown generic Grape wine Type 2 specific 3.525997 3.52599667 3.52599667 mg/100 g Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 3.291531 3.291531146 3.291531146 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 14.740501 14.740501213 14.740501213 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Summer grape Type 1 specific Vitis aestivalis 3605 6.44 6.440000057 6.440000057 mg/100 g