1.0 2010-04-08 22:05:05 UTC 2025-11-18 22:32:43 UTC FDB001734 Petunidin 3-O-[6-O-(4-O-(4-O-(beta-D-glucopyranosyl)-feruloyl)-alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside]- 5-O-[beta-D-glucopyranoside] Petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] can be found in potato, which makes petunidin 3-o-[6-o-(4-o-(4-o-(beta-d-glucopyranosyl)-feruloyl)-alpha-l-rhamnopyranosyl)-beta-d-glucopyranoside]- 5-o-[beta-d-glucopyranoside] a potential biomarker for the consumption of this food product. C44H51O24 963.8613 963.27702756 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 303115-57-3 COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1 InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1 DRHJNTXFDTWQRV-IPIPOWCHSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-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 Anthocyanidin-3-O-glycosides Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 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 Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 1.78 ALOGPS logs -3.48 ALOGPS solubility 3.32e-01 g/l ALOGPS logp -0.4 ChemAxon pka_strongest_acidic 6.66 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6R)-3,4-dihydroxy-5-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 963.8613 ChemAxon mono_mass 963.27702756 ChemAxon smiles COC1=C(O)C=C(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(O)=C4)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)C=C1 ChemAxon formula C44H51O24 ChemAxon inchi InChI=1S/C44H50O24/c1-16-40(68-30(49)7-5-17-4-6-23(59-2)21(47)8-17)36(55)39(58)42(62-16)61-15-29-33(52)35(54)38(57)44(67-29)65-27-13-20-24(63-41(27)18-9-22(48)31(50)26(10-18)60-3)11-19(46)12-25(20)64-43-37(56)34(53)32(51)28(14-45)66-43/h4-13,16,28-29,32-40,42-45,51-58H,14-15H2,1-3H3,(H3-,46,47,48,50)/p+1/b7-5+/t16-,28-,29-,32-,33-,34+,35+,36+,37-,38-,39-,40+,42-,43-,44-/m1/s1 ChemAxon inchikey DRHJNTXFDTWQRV-IPIPOWCHSA-O ChemAxon polar_surface_area 376.27 ChemAxon refractivity 233.75 ChemAxon polarizability 94.1 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 22 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 59931 Specdb::MsMs 59932 Specdb::MsMs 59933 Specdb::MsMs 116160 Specdb::MsMs 116161 Specdb::MsMs 116162 Potato Type 1 specific Solanum tuberosum 4113