1.0 2010-04-08 22:13:00 UTC 2025-11-19 01:53:17 UTC FDB017305 Peonidin 3-rutinoside Peonidin 3-rutinoside is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Peonidin 3-rutinoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Peonidin 3-rutinoside can be found in a number of food items such as european plum, blackcurrant, lima bean, and french plantain, which makes peonidin 3-rutinoside a potential biomarker for the consumption of these food products. Peonidin 3-O-rutinoside Peonidin 3-rutinoside C28H33O15 609.5526 609.181945386 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-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-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium 27539-32-8 [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1 ONQVTPMFYSRRLL-HUJUZFAXSA-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 Disaccharides Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols 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 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 Disaccharide Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol logp 0.77 ALOGPS logs -2.95 ALOGPS solubility 7.21e-01 g/l ALOGPS logp -0.61 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1lambda4-chromen-1-ylium ChemAxon average_mass 609.5526 ChemAxon mono_mass 609.181945386 ChemAxon smiles [H][C@@]1(C)O[C@@]([H])(OC[C@@]2([H])O[C@@]([H])(OC3=CC4=C(C=C(O)C=C4O)[O+]=C3C3=CC(OC)=C(O)C=C3)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O ChemAxon formula C28H33O15 ChemAxon inchi InChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-15(31)6-12(29)7-16(13)41-26(18)11-3-4-14(30)17(5-11)38-2/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1 ChemAxon inchikey ONQVTPMFYSRRLL-HUJUZFAXSA-O ChemAxon polar_surface_area 241.36 ChemAxon refractivity 151.61 ChemAxon polarizability 58.81 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 70905 Specdb::MsMs 70906 Specdb::MsMs 70907 Specdb::MsMs 129477 Specdb::MsMs 129478 Specdb::MsMs 129479 Asparagus Type 1 specific Asparagus officinalis 4686 Banana Type 1 specific Musa acuminata 4641 Black chokeberry Type 1 specific Photinia melanocarpa 661339 0.0 0.0 0.0 mg/100 g Black elderberry Type 1 specific Sambucus nigra 4202 0.0 0.0 0.0 mg/100 g Blackcurrant Type 1 specific Ribes nigrum 78511 0.64013 1.280259152 0.0 mg/100 g Common wheat Type 1 specific Triticum aestivum 4565 European plum Type 1 specific Prunus domestica 3758 4.85 4.849999905 4.849999905 mg/100 g French plantain Type 1 specific Musa X paradisiaca 89151 Gooseberry Type 1 specific Ribes uva-crispa 135518 0.108515 0.108515117 0.108515117 mg/100 g Lima bean Type 1 specific Phaseolus lunatus 3884 Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.0 0.0 0.0 mg/100 g Prunus (Cherry, Plum) Type 1 specific Prunus 3754 Red raspberry Type 1 specific Rubus idaeus 32247 0.0 0.0 0.0 mg/100 g Redcurrant Type 1 specific Ribes rubrum 175228 0.0 0.0 0.0 mg/100 g Rose hip Type 1 specific Rosa 3764 Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Rye Type 1 specific Secale cereale 4550 Sour cherry Type 1 specific Prunus cerasus 140311 1.35 2.700000048 0.0 mg/100 g Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 4.671197 7.416894957 1.925499916 mg/100 g