1.0 2010-04-08 22:15:26 UTC 2025-11-19 02:35:14 UTC FDB021049 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] Isolated from carrot (Daucus carota). Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] is found in root vegetables. 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C39H43O22 863.7455 863.22459806 3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 142506-20-5 OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1 NKWMVPVTAGESHZ-UHFFFAOYSA-O belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-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 7-hydroxyflavonoids Acetals Benzoic acids Carboximidic acids Catechols Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Oligosaccharides Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzopyran Carboximidic acid Carboxylic acid derivative Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol Vinylogous acid logp 1.34 ALOGPS logs -2.90 ALOGPS solubility 1.13e+00 g/l ALOGPS logp -0.7 ChemAxon pka_strongest_acidic 6.38 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-({4,5-dihydroxy-6-[({3,4,5-trihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-2-yl}oxy)methyl]-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]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 OC1COC(OC2C(O)C(O)C(COC3OC(COC(=O)C4=CC=C(O)C=C4)C(O)C(O)C3O)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O ChemAxon formula C39H43O22 ChemAxon inchi InChI=1S/C39H42O22/c40-16-4-1-14(2-5-16)36(53)54-12-25-28(47)30(49)33(52)37(59-25)56-13-26-29(48)31(50)35(61-38-32(51)27(46)22(45)11-55-38)39(60-26)58-24-10-18-20(43)8-17(41)9-23(18)57-34(24)15-3-6-19(42)21(44)7-15/h1-10,22,25-33,35,37-39,45-52H,11-13H2,(H4-,40,41,42,43,44,53)/p+1 ChemAxon inchikey NKWMVPVTAGESHZ-UHFFFAOYSA-O ChemAxon polar_surface_area 357.81 ChemAxon refractivity 206.92 ChemAxon polarizability 83.7 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 20 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::NmrOneD 45002 Specdb::NmrOneD 45003 Specdb::NmrOneD 45004 Specdb::NmrOneD 45005 Specdb::NmrOneD 45006 Specdb::NmrOneD 45007 Specdb::NmrOneD 45008 Specdb::NmrOneD 45009 Specdb::NmrOneD 45010 Specdb::NmrOneD 45011 Specdb::NmrOneD 45012 Specdb::NmrOneD 45013 Specdb::NmrOneD 45014 Specdb::NmrOneD 45015 Specdb::NmrOneD 45016 Specdb::NmrOneD 45017 Specdb::NmrOneD 45018 Specdb::NmrOneD 45019 Specdb::NmrOneD 45020 Specdb::NmrOneD 45021 Specdb::MsMs 303004 Specdb::MsMs 303005 Specdb::MsMs 303006 Specdb::MsMs 2628524 Specdb::MsMs 2628525 Specdb::MsMs 2628526 HMDB41160 #<Reference:0x000055ce3187c328> Root vegetables Unknown generic