1.02010-04-08 22:15:31 UTC2019-11-26 03:20:00 UTCFDB021172Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucosideConstituent of the fruit of American elder (Sambucus canadensis). Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-glucoside is found in tea, alcoholic beverages, and fruits.3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxycinnamoyl)-(->6)-b-D-glucopyranoside](Z-), 5-O-b-D-glucopyranosideCyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-Z-cinnamoyl)-(->6)-b-D-glucopyranoside] 5-O-b-D-glucopyranosideC41H45O22889.7828889.2402481243-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium163060-00-2OCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1OInChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1JSYDBTWJIIAZPU-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified 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.Flavonoid 3-O-p-coumaroyl glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids4'-hydroxyflavonoids7-hydroxyflavonoidsAcetalsAnthocyanidin-3-O-glycosidesAnthocyanidin-5-O-glycosidesAnthocyanidinsCarbonyl compoundsCatecholsCinnamic acid estersCoumaric acid estersCoumaric acids and derivativesDisaccharidesEnoate estersFatty acid estersFlavonoid-3-O-glycosidesHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesO-glycosyl compoundsOrganic cationsOrganic oxidesOxacyclic compoundsOxanesPhenolic glycosidesPolyolsPrimary alcoholsSecondary alcoholsStyrenes1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid4'-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAlpha,beta-unsaturated carboxylic esterAnthocyanidinAnthocyanidin-3-o-glycosideAnthocyanidin-5-o-glycosideAnthocyaninAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCatecholCinnamic acid esterCinnamic acid or derivativesCoumaric acid esterCoumaric acid or derivativesDisaccharideEnoate esterFatty acid esterFatty acylFlavonoid 3-o-6-p-coumaroyl-glycosideFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxycinnamic acid or derivativesHydroxyflavonoidMonocarboxylic acid or derivativesMonocyclic benzene moietyO-glycosyl compoundOrganic cationOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPhenolic glycosidePolyolPrimary alcoholSecondary alcoholStyrenelogp1.39logs-3.23solubility5.49e-01 g/llogp-0.31pka_strongest_acidic6.65pka_strongest_basic-3.7iupac3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-yliumaverage_mass889.7828mono_mass889.240248124smilesOCC1OC(OC2=C3C=C(OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(=[O+]C3=CC(O)=C2)C2=CC=C(O)C(O)=C2)C(O)C(O)C1OformulaC41H45O22inchiInChI=1S/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1inchikeyJSYDBTWJIIAZPU-UHFFFAOYSA-Opolar_surface_area357.81refractivity216.4polarizability86.93rotatable_bond_count13acceptor_count20donor_count13physiological_charge0formal_charge1Specdb::MsMs322129Specdb::MsMs322130Specdb::MsMs322131Specdb::MsMs2985119Specdb::MsMs2985120Specdb::MsMs2985121Specdb::NmrOneD45762Specdb::NmrOneD45763Specdb::NmrOneD45764Specdb::NmrOneD45765Specdb::NmrOneD45766Specdb::NmrOneD45767Specdb::NmrOneD45768Specdb::NmrOneD45769Specdb::NmrOneD45770Specdb::NmrOneD45771Specdb::NmrOneD45772Specdb::NmrOneD45773Specdb::NmrOneD45774Specdb::NmrOneD45775Specdb::NmrOneD45776Specdb::NmrOneD45777Specdb::NmrOneD45778Specdb::NmrOneD45779Specdb::NmrOneD45780Specdb::NmrOneD45781Alcoholic beveragesUnknowngenericBlack teaType 1FruitsUnknowngenericGreen teaType 1Herbal teaType 1Red teaType 1TeaType 1specificCamellia sinensis4442