1.0 2010-04-08 22:13:36 UTC 2025-11-19 02:10:29 UTC FDB018250 Malvidin 3-(6-malonylglucoside) 5-glucoside Isolated from Malva sylvestris (high mallow). Malvidin 3-(6-malonylglucoside) 5-glucoside is found in tea and green vegetables. Malvidin 3-(6-O-malonylglucoside) 5-glucoside C32H37O20 741.6242 741.187818624 3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1 JVWKTROBNQKVEQ-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Dimethoxybenzenes Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Dimethoxybenzene Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol logp 0.20 ALOGPS logs -3.00 ALOGPS solubility 7.74e-01 g/l ALOGPS logp -2.2 ChemAxon pka_strongest_acidic 3.29 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 741.6242 ChemAxon mono_mass 741.187818624 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC(=O)CC(O)=O)C(O)C(O)C2O)C=C2C(OC3OC(CO)C(O)C(O)C3O)=CC(O)=CC2=[O+]1 ChemAxon formula C32H37O20 ChemAxon inchi InChI=1S/C32H36O20/c1-45-16-3-11(4-17(46-2)23(16)38)30-18(50-32-29(44)27(42)25(40)20(52-32)10-47-22(37)8-21(35)36)7-13-14(48-30)5-12(34)6-15(13)49-31-28(43)26(41)24(39)19(9-33)51-31/h3-7,19-20,24-29,31-33,39-44H,8-10H2,1-2H3,(H2-,34,35,36,38)/p+1 ChemAxon inchikey JVWKTROBNQKVEQ-UHFFFAOYSA-O ChemAxon polar_surface_area 314.19 ChemAxon refractivity 174.84 ChemAxon polarizability 69.96 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 771710 Specdb::CMs 771711 Specdb::CMs 771712 Specdb::CMs 771713 Specdb::CMs 771714 Specdb::CMs 771715 Specdb::CMs 771716 Specdb::CMs 771717 Specdb::CMs 771718 Specdb::CMs 771719 Specdb::CMs 771720 Specdb::CMs 771721 Specdb::CMs 771722 Specdb::CMs 771723 Specdb::CMs 771724 Specdb::CMs 771725 Specdb::CMs 771726 Specdb::CMs 771727 Specdb::CMs 771728 Specdb::CMs 771729 Specdb::CMs 771730 Specdb::CMs 771731 Specdb::CMs 771732 Specdb::CMs 771733 Specdb::CMs 771734 Specdb::NmrOneD 29442 Specdb::NmrOneD 29443 Specdb::NmrOneD 29444 Specdb::NmrOneD 29445 Specdb::NmrOneD 29446 Specdb::NmrOneD 29447 Specdb::NmrOneD 29448 Specdb::NmrOneD 29449 Specdb::NmrOneD 29450 Specdb::NmrOneD 29451 Specdb::NmrOneD 29452 Specdb::NmrOneD 29453 Specdb::NmrOneD 29454 Specdb::NmrOneD 29455 Specdb::NmrOneD 29456 Specdb::NmrOneD 29457 Specdb::NmrOneD 29458 Specdb::NmrOneD 29459 Specdb::NmrOneD 29460 Specdb::NmrOneD 29461 Specdb::MsMs 71076 Specdb::MsMs 71077 Specdb::MsMs 71078 Specdb::MsMs 129690 Specdb::MsMs 129691 Specdb::MsMs 129692 Specdb::MsMs 2494148 Specdb::MsMs 2494149 Specdb::MsMs 2494150 HMDB38822 #<Reference:0x000055ce2d032c70> Black tea Type 1 Green tea Type 1 Green vegetables Unknown generic Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442