1.02010-04-08 22:04:24 UTC2020-02-24 19:10:06 UTCFDB000004Cyanidin 3-(6''-acetyl-galactoside)Constituent of the leaves of Nymphaea alba [CCD]. Cyanidin 3-(6''-acetyl-galactoside) is found in lowbush blueberry and highbush blueberry.Cyanidin 3-(6-acetylgalactoside)Cyanidin 3-O-(6''-acetyl-galactoside)C23H23O12491.4215491.11895123-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium350602-26-5[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])OInChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1HBXXDBKJLPLXPR-DLBZZEGUSA-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-glycosidesOrganic compoundsPhenylpropanoids and polyketidesFlavonoidsFlavonoid glycosidesAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids3'-hydroxyflavonoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAcetalsAnthocyanidinsBenzene and substituted derivativesCarbonyl compoundsCarboxylic acid estersCatecholsFlavonoid-3-O-glycosidesHeteroaromatic compoundsHydrocarbon derivativesMonocarboxylic acids and derivativesMonosaccharidesO-glycosyl compoundsOrganic cationsOrganic oxidesOxacyclic compoundsOxanesPolyolsSecondary alcohols1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid3'-hydroxyflavonoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAcetalAlcoholAnthocyanidinAnthocyanidin-3-o-glycosideAromatic heteropolycyclic compoundBenzenoidBenzopyranCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCatecholFlavonoid-3-o-glycosideGlycosyl compoundHeteroaromatic compoundHydrocarbon derivativeHydroxyflavonoidMonocarboxylic acid or derivativesMonocyclic benzene moietyMonosaccharideO-glycosyl compoundOrganic cationOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPolyolSecondary alcohollogp1.14logs-3.11solubility4.12e-01 g/llogp0.82pka_strongest_acidic6.39pka_strongest_basic-3.6iupac3-{[(2S,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-yliumaverage_mass491.4215mono_mass491.1189512smiles[H][C@]1(COC(C)=O)O[C@@]([H])(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@@]1([H])OformulaC23H23O12inchiInChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19+,20+,21-,23-/m1/s1inchikeyHBXXDBKJLPLXPR-DLBZZEGUSA-Opolar_surface_area199.51refractivity125.41polarizability47.4rotatable_bond_count6acceptor_count11donor_count7physiological_charge0formal_charge1Specdb::CMs23123Specdb::CMs41216Specdb::CMs137797Specdb::CMs145531Specdb::MsMs81423Specdb::MsMs81424Specdb::MsMs81425Specdb::MsMs142524Specdb::MsMs142525Specdb::MsMs142526Specdb::MsMs2851882Specdb::MsMs2851883Specdb::MsMs2851884HMDB29236Highbush blueberryType 1specificVaccinium corymbosum692660.1038860.1038864140.103886414mg/100 gLowbush blueberryType 1specificVaccinium angustifolium4723690.6648730.6648730550.664873055mg/100 g