1.0 2010-04-08 22:13:01 UTC 2019-11-26 03:14:38 UTC FDB017313 Petunidin 3-galactoside Pigment from whortleberry, blackberry, etc. Petunidin 3-galactoside is found in many foods, some of which are common grape, bilberry, black chokeberry, and sweet cherry. Petunidin 3-galactoside Petunidin 3-O-beta-D-galactopyranoside C22H23O12 479.4108 479.1189512 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 28500-02-9 COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2 InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 CCQDWIRWKWIUKK-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Catechols Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic cations Oxacyclic compounds Oxanes Phenoxy compounds Polyols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol logp 1.04 ALOGPS logs -2.97 ALOGPS solubility 5.57e-01 g/l ALOGPS logp 0.13 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium ChemAxon average_mass 479.4108 ChemAxon mono_mass 479.1189512 ChemAxon smiles COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2 ChemAxon formula C22H23O12 ChemAxon inchi InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1 ChemAxon inchikey CCQDWIRWKWIUKK-UHFFFAOYSA-O ChemAxon polar_surface_area 202.67 ChemAxon refractivity 122.72 ChemAxon polarizability 45.9 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 18198 Specdb::CMs 45672 Specdb::CMs 134024 Specdb::CMs 141758 Specdb::MsMs 108021 Specdb::MsMs 108022 Specdb::MsMs 108023 Specdb::MsMs 175146 Specdb::MsMs 175147 Specdb::MsMs 175148 Specdb::MsMs 2768174 Specdb::MsMs 2768175 Specdb::MsMs 2768176 HMDB38093 #<Reference:0x000055ce3196f960> American cranberry Type 1 specific Vaccinium macrocarpon 13750 0.0 0.0 0.0 mg/100 g Bilberry Type 1 specific Vaccinium myrtillus 180763 28.35 28.35 28.35 mg/100 g Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black crowberry Type 1 specific Empetrum nigrum 191066 Blackcurrant Type 1 specific Ribes nigrum 78511 0.0 0.0 0.0 mg/100 g Canada blueberry Type 1 specific Vaccinium myrtilloides 1503870 Common grape Type 1 specific Vitis vinifera 29760 0.0 0.0 0.0 mg/100 g Fruits Unknown generic Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 12.733221 12.733220673 12.733220673 mg/100 g Lingonberry Type 1 specific Vaccinium vitis-idaea 180772 0.0 0.0 0.0 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 5.051747 9.052993441 1.050499976 mg/100 g Rabbiteye blueberry Type 1 specific Vaccinium virgatum Red raspberry Type 1 specific Rubus idaeus 32247 0.0 0.0 0.0 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Sparkleberry Type 1 specific Vaccinium arboreum 229201 Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/100 g Summer grape Type 1 specific Vitis aestivalis 3605 0.0 0.0 0.0 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 0.0 0.0 0.0 mg/100 g