1.0 2010-04-08 22:04:24 UTC 2025-11-18 22:15:53 UTC FDB000014 Pelargonidin 3-(6''-succinyl-glucoside) Pelargonidin 3-(6''-succinyl-glucoside) 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. Pelargonidin 3-(6''-succinyl-glucoside) is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Pelargonidin 3-(6''-succinyl-glucoside) can be found in cloudberry, red raspberry, strawberry, and wheat, which makes pelargonidin 3-(6''-succinyl-glucoside) a potential biomarker for the consumption of these food products. Pelargonidin 3-O-(6''-succinyl-glucoside) C25H25O13 533.4582 533.129515886 3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium 3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1 UBUSYXLSGMWUJJ-WVXUANQFSA-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 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Saccharolipids Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Saccharolipid Secondary alcohol liquid logp 1.72 ALOGPS logs -3.36 ALOGPS solubility 2.49e-01 g/l ALOGPS logp 0.89 ChemAxon pka_strongest_acidic 3.66 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-6-{[(3-carboxypropanoyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-1lambda4-chromen-1-ylium ChemAxon average_mass 533.4582 ChemAxon mono_mass 533.129515886 ChemAxon smiles [H][C@]1(COC(=O)CCC(O)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C25H25O13 ChemAxon inchi InChI=1S/C25H24O13/c26-12-3-1-11(2-4-12)24-17(9-14-15(28)7-13(27)8-16(14)36-24)37-25-23(34)22(33)21(32)18(38-25)10-35-20(31)6-5-19(29)30/h1-4,7-9,18,21-23,25,32-34H,5-6,10H2,(H3-,26,27,28,29,30)/p+1/t18-,21-,22+,23-,25-/m1/s1 ChemAxon inchikey UBUSYXLSGMWUJJ-WVXUANQFSA-O ChemAxon polar_surface_area 216.58 ChemAxon refractivity 134.32 ChemAxon polarizability 51.06 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 99216 Specdb::MsMs 99217 Specdb::MsMs 99218 Specdb::MsMs 164328 Specdb::MsMs 164329 Specdb::MsMs 164330 Cloudberry Type 1 specific Rubus chamaemorus 57936 0.0 0.0 0.0 mg/100 g Red raspberry Type 1 specific Rubus idaeus 32247 0.0 0.0 0.0 mg/100 g Strawberry Type 1 specific Fragaria X ananassa 3747 10.444922 10.444921806 10.444921806 mg/100 g Wheat Type 1 specific Triticum 4564 1067.213885 1892.977788 8.663865534 mg/100 g