1.0 2010-04-08 22:04:24 UTC 2019-11-26 02:54:28 UTC FDB000024 Petunidin 3-O-(6''-acetyl-galactoside) Petunidin 3-o-(6''-acetyl-galactoside) 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. Petunidin 3-o-(6''-acetyl-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-o-(6''-acetyl-galactoside) can be found in highbush blueberry and lowbush blueberry, which makes petunidin 3-o-(6''-acetyl-galactoside) a potential biomarker for the consumption of these food products. C24H25O13 521.4475 521.129515886 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20+,21+,22-,24?/m1/s1 GPUBWXUQPURXOQ-SKKXNPCDSA-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 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Carbonyl compounds Carboxylic acid esters Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides 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 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Secondary alcohol logp 1.22 ALOGPS logs -3.14 ALOGPS solubility 4.00e-01 g/l ALOGPS logp 0.56 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium ChemAxon average_mass 521.4475 ChemAxon mono_mass 521.129515886 ChemAxon smiles [H][C@]1(COC(C)=O)OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(OC)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])O ChemAxon formula C24H25O13 ChemAxon inchi InChI=1S/C24H24O13/c1-9(25)34-8-18-20(30)21(31)22(32)24(37-18)36-17-7-12-13(27)5-11(26)6-15(12)35-23(17)10-3-14(28)19(29)16(4-10)33-2/h3-7,18,20-22,24,30-32H,8H2,1-2H3,(H3-,26,27,28,29)/p+1/t18-,20+,21+,22-,24?/m1/s1 ChemAxon inchikey GPUBWXUQPURXOQ-SKKXNPCDSA-O ChemAxon polar_surface_area 208.74 ChemAxon refractivity 131.87 ChemAxon polarizability 49.23 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 83001 Specdb::MsMs 83002 Specdb::MsMs 83003 Specdb::MsMs 144504 Specdb::MsMs 144505 Specdb::MsMs 144506 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.069621 0.069621382 0.069621382 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.157808 0.157808461 0.157808461 mg/100 g