1.0 2010-04-08 22:05:01 UTC 2019-11-26 02:56:35 UTC FDB001576 Cyanidin 3-O-(2"-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) is a member of the class of compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. Anthocyanidin 3-o-6-p-coumaroyl glycosides are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-coumaroyl-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-coumaroyl-glucosyl)-galactoside) can be found in carrot, wild carrot, and wild celery, which makes cyanidin 3-o-(2"-xylosyl-6"-(6"'-p-coumaroyl-glucosyl)-galactoside) a potential biomarker for the consumption of these food products. Cyanidin 3-[6-(6-p-coumarylglucosyl)-2-xylosylgalactoside] C41H45O22 889.7828 889.240248124 3-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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)\C=C\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/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(47)56-13-27-30(48)33(51)36(54)40(62-27)58-15-28-31(49)34(52)38(57-14-26-32(50)35(53)39(55)60-26)41(63-28)61-25-12-20-22(45)10-19(43)11-24(20)59-37(25)17-4-7-21(44)23(46)9-17/h1-12,26-28,30-36,38-41,48-55H,13-15H2,(H4-,42,43,44,45,46,47)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1 DSNJFXGJHCAMAO-SYBXGXIYSA-O belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Anthocyanidin 3-O-6-p-coumaroyl 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 Anthocyanidin-3-O-glycosides Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dialkyl ethers Disaccharides Enoate esters Fatty acid esters 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 Styrenes Tetrahydrofurans 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Anthocyanidin Anthocyanidin 3-o-6-p-coumaroyl-glycoside Anthocyanidin-3-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dialkyl ether Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Hemiacetal Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol Styrene Tetrahydrofuran logp 2.01 ALOGPS logs -3.29 ALOGPS solubility 4.76e-01 g/l ALOGPS logp 0.24 ChemAxon pka_strongest_acidic 6.39 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-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}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 889.7828 ChemAxon mono_mass 889.240248124 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)\C=C\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 C41H45O22 ChemAxon inchi InChI=1S/C41H44O22/c42-18-5-1-16(2-6-18)3-8-29(47)56-13-27-30(48)33(51)36(54)40(62-27)58-15-28-31(49)34(52)38(57-14-26-32(50)35(53)39(55)60-26)41(63-28)61-25-12-20-22(45)10-19(43)11-24(20)59-37(25)17-4-7-21(44)23(46)9-17/h1-12,26-28,30-36,38-41,48-55H,13-15H2,(H4-,42,43,44,45,46,47)/p+1/t26?,27-,28-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40-,41-/m1/s1 ChemAxon inchikey DSNJFXGJHCAMAO-SYBXGXIYSA-O ChemAxon polar_surface_area 357.81 ChemAxon refractivity 216.67 ChemAxon polarizability 84.91 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 84612 Specdb::MsMs 84613 Specdb::MsMs 84614 Specdb::MsMs 146502 Specdb::MsMs 146503 Specdb::MsMs 146504 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Wild carrot Type 1 specific Daucus carota 4039 Wild celery Type 1 specific Apium graveolens 4045