1.0 2010-04-08 22:04:24 UTC 2025-11-18 22:15:52 UTC FDB000004 Cyanidin 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) C23H23O12 491.4215 491.1189512 3-{[(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-ylium 3-{[(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-ylium 350602-26-5 [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])O InChI=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/s1 HBXXDBKJLPLXPR-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-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 Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols 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 Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol logp 1.14 ALOGPS logs -3.11 ALOGPS solubility 4.12e-01 g/l ALOGPS logp 0.82 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(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-ylium ChemAxon average_mass 491.4215 ChemAxon mono_mass 491.1189512 ChemAxon smiles [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])O ChemAxon formula C23H23O12 ChemAxon inchi InChI=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/s1 ChemAxon inchikey HBXXDBKJLPLXPR-DLBZZEGUSA-O ChemAxon polar_surface_area 199.51 ChemAxon refractivity 125.41 ChemAxon polarizability 47.4 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 23123 Specdb::CMs 41216 Specdb::CMs 137797 Specdb::CMs 145531 Specdb::MsMs 81423 Specdb::MsMs 81424 Specdb::MsMs 81425 Specdb::MsMs 142524 Specdb::MsMs 142525 Specdb::MsMs 142526 Specdb::MsMs 2851882 Specdb::MsMs 2851883 Specdb::MsMs 2851884 HMDB29236 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.103886 0.103886414 0.103886414 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 0.664873 0.664873055 0.664873055 mg/100 g