1.0 2011-03-17 23:28:24 UTC 2025-11-19 02:39:22 UTC FDB021736 Malvidin 3-rutinoside A polyphenol compound found in foods of plant origin (PhenolExplorer) 3-O-[a-L-Rhamnopyranosyl-(1->6)-b-D-glucopyranoside] 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+) 3,4',5,7-Tetrahydroxy-3',5'-dimethoxyflavylium(1+); 3-O-[a-L-Rhamnopyranosyl-(1->6)-b-D-glucopyranoside] Malvidin 3-rutinoside C29H35O16 639.582 639.191961467 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium 39824-82-3 COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1 YCDMGCUGMVVWAB-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'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols Pyrogallols and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Pyrogallol derivative Secondary alcohol logp 0.50 ALOGPS logs -2.99 ALOGPS solubility 6.97e-01 g/l ALOGPS logp -0.87 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-1lambda4-chromen-1-ylium ChemAxon average_mass 639.582 ChemAxon mono_mass 639.191961467 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 ChemAxon formula C29H35O16 ChemAxon inchi InChI=1S/C29H34O16/c1-10-20(32)23(35)25(37)28(42-10)41-9-19-22(34)24(36)26(38)29(45-19)44-18-8-13-14(31)6-12(30)7-15(13)43-27(18)11-4-16(39-2)21(33)17(5-11)40-3/h4-8,10,19-20,22-26,28-29,32,34-38H,9H2,1-3H3,(H2-,30,31,33)/p+1 ChemAxon inchikey YCDMGCUGMVVWAB-UHFFFAOYSA-O ChemAxon polar_surface_area 250.59 ChemAxon refractivity 158.07 ChemAxon polarizability 62.11 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 315646 Specdb::MsMs 315647 Specdb::MsMs 315648 Specdb::MsMs 2897913 Specdb::MsMs 2897914 Specdb::MsMs 2897915 Specdb::NmrOneD 47762 Specdb::NmrOneD 47763 Specdb::NmrOneD 47764 Specdb::NmrOneD 47765 Specdb::NmrOneD 47766 Specdb::NmrOneD 47767 Specdb::NmrOneD 47768 Specdb::NmrOneD 47769 Specdb::NmrOneD 47770 Specdb::NmrOneD 47771 Specdb::NmrOneD 47772 Specdb::NmrOneD 47773 Specdb::NmrOneD 47774 Specdb::NmrOneD 47775 Specdb::NmrOneD 47776 Specdb::NmrOneD 47777 Specdb::NmrOneD 47778 Specdb::NmrOneD 47779 Specdb::NmrOneD 47780 Specdb::NmrOneD 47781 Specdb::CMs 22347 Specdb::CMs 604328 Specdb::CMs 604329 Specdb::CMs 604330 Specdb::CMs 604331 Specdb::CMs 604332 Specdb::CMs 604333 Specdb::CMs 604334 Specdb::CMs 604335 Specdb::CMs 604336 Specdb::CMs 604337 Specdb::CMs 604338 Specdb::CMs 604339 Specdb::CMs 604340 Specdb::CMs 604341 Specdb::CMs 604342 Specdb::CMs 604343 Specdb::CMs 604344 Specdb::CMs 604345 Specdb::CMs 604346 Specdb::CMs 604347 Specdb::CMs 604348 Specdb::CMs 604349 Specdb::CMs 604350 Specdb::CMs 604351 HMDB41595 #<Reference:0x000055ce32493c38> #<Reference:0x000055ce32493a80>