1.0 2010-04-08 22:05:01 UTC 2019-11-26 02:56:35 UTC FDB001575 Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-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. Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) can be found in carrot and wild carrot, which makes cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-hydroxybenzoyl-glucosyl)-galactoside) a potential biomarker for the consumption of these food products. Cyanidin 3-[6-(6-p-hydroxybenzoylglucosyl)-2-xylosylgalactoside] C39H43O22 863.7455 863.22459806 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1 WHBJXPQTZNEYPW-QQEQYYRMSA-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'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidins Benzoyl derivatives Carboxylic acid esters Catechols Dialkyl ethers Disaccharides Flavonoid-3-O-glycosides Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Tetrahydrofurans p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechol Dialkyl ether Disaccharide Ether Flavonoid-3-o-glycoside Glycosyl compound Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Polyol Secondary alcohol Tetrahydrofuran logp 1.55 ALOGPS logs -3.01 ALOGPS solubility 8.76e-01 g/l ALOGPS logp -0.7 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl]oxy}methyl)-3-{[(3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 863.7455 ChemAxon mono_mass 863.22459806 ChemAxon smiles O[C@@H]1OC(CO[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3O[C@H](COC(=O)C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O ChemAxon formula C39H43O22 ChemAxon inchi InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(52)55-12-25-27(45)30(48)33(51)38(60-25)56-13-26-28(46)31(49)35(54-11-24-29(47)32(50)37(53)58-24)39(61-26)59-23-10-18-20(43)8-17(41)9-22(18)57-34(23)15-3-6-19(42)21(44)7-15/h1-10,24-33,35,37-39,45-51,53H,11-13H2,(H4-,40,41,42,43,44,52)/p+1/t24?,25-,26-,27-,28+,29+,30+,31+,32-,33-,35-,37-,38-,39-/m1/s1 ChemAxon inchikey WHBJXPQTZNEYPW-QQEQYYRMSA-O ChemAxon polar_surface_area 357.81 ChemAxon refractivity 206.92 ChemAxon polarizability 82.24 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 55653 Specdb::MsMs 55654 Specdb::MsMs 55655 Specdb::MsMs 110847 Specdb::MsMs 110848 Specdb::MsMs 110849 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Wild carrot Type 1 specific Daucus carota 4039