1.0 2010-04-08 22:13:01 UTC 2019-11-26 03:14:38 UTC FDB017314 Petunidin 3-arabinoside Isolated from Vaccinium subspecies and other plant subspecies Petunidin 3-arabinoside is found in many foods, some of which are strawberry, red raspberry, lingonberry, and summer grape. Petunidin 3-arabinoside C21H21O10 433.3854 433.113471892 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium 28500-03-0 COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1 InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1 MVBYJYWJFIOZIW-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 1.20 ALOGPS logs -3.25 ALOGPS solubility 2.66e-01 g/l ALOGPS logp 1.09 ChemAxon pka_strongest_acidic 7.35 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1λ⁴-chromen-1-ylium ChemAxon average_mass 433.3854 ChemAxon mono_mass 433.113471892 ChemAxon smiles COC1=CC(=CC(O)=C1O)C1=C(OC2OCC(O)C(O)C2O)C=C2C=CC(O)=CC2=[O+]1 ChemAxon formula C21H21O10 ChemAxon inchi InChI=1S/C21H20O10/c1-28-15-6-10(4-12(23)17(15)25)20-16(5-9-2-3-11(22)7-14(9)30-20)31-21-19(27)18(26)13(24)8-29-21/h2-7,13,18-19,21,24,26-27H,8H2,1H3,(H2-,22,23,25)/p+1 ChemAxon inchikey MVBYJYWJFIOZIW-UHFFFAOYSA-O ChemAxon polar_surface_area 162.21 ChemAxon refractivity 114.78 ChemAxon polarizability 42.47 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 6 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 16057 Specdb::CMs 45673 Specdb::CMs 137904 Specdb::CMs 145638 Specdb::MsMs 53877 Specdb::MsMs 53878 Specdb::MsMs 53879 Specdb::MsMs 143757 Specdb::MsMs 143758 Specdb::MsMs 143759 Specdb::MsMs 2920043 Specdb::MsMs 2920044 Specdb::MsMs 2920045 HMDB38094 #<Reference:0x000055ce33642060> American cranberry Type 1 specific Vaccinium macrocarpon 13750 0.0 0.0 0.0 mg/100 g Bilberry Type 1 specific Vaccinium myrtillus 180763 16.2 16.2 16.2 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 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 8.528 8.527999973 8.527999973 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 2.134 3.541000021 0.726999998 mg/100 g 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