1.0 2010-04-08 22:15:26 UTC 2019-11-26 03:19:48 UTC FDB021048 Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] Isolated from carrot (Daucus carota). Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] is found in root vegetables. 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside] C32H39O20 743.6401 743.203468688 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)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-(hydroxymethyl)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 142561-98-6 OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1 RAHCBDLMLRVOBZ-UHFFFAOYSA-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 Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives O-glycosyl compounds Oligosaccharides Organic cations Oxacyclic compounds Oxanes Polyols Primary alcohols 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 Catechol Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety O-glycosyl compound Oligosaccharide Organic cation Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secondary alcohol logp -0.48 ALOGPS logs -2.35 ALOGPS solubility 3.45e+00 g/l ALOGPS logp -3.2 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[4,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)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 743.6401 ChemAxon mono_mass 743.203468688 ChemAxon smiles OCC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C32H39O20 ChemAxon inchi InChI=1S/C32H38O20/c33-7-19-22(40)24(42)27(45)30(50-19)47-9-20-23(41)25(43)29(52-31-26(44)21(39)16(38)8-46-31)32(51-20)49-18-6-12-14(36)4-11(34)5-17(12)48-28(18)10-1-2-13(35)15(37)3-10/h1-6,16,19-27,29-33,38-45H,7-9H2,(H3-,34,35,36,37)/p+1 ChemAxon inchikey RAHCBDLMLRVOBZ-UHFFFAOYSA-O ChemAxon polar_surface_area 331.51 ChemAxon refractivity 175.12 ChemAxon polarizability 70.52 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 300388 Specdb::MsMs 300389 Specdb::MsMs 300390 Specdb::MsMs 2712464 Specdb::MsMs 2712465 Specdb::MsMs 2712466 Specdb::NmrOneD 44982 Specdb::NmrOneD 44983 Specdb::NmrOneD 44984 Specdb::NmrOneD 44985 Specdb::NmrOneD 44986 Specdb::NmrOneD 44987 Specdb::NmrOneD 44988 Specdb::NmrOneD 44989 Specdb::NmrOneD 44990 Specdb::NmrOneD 44991 Specdb::NmrOneD 44992 Specdb::NmrOneD 44993 Specdb::NmrOneD 44994 Specdb::NmrOneD 44995 Specdb::NmrOneD 44996 Specdb::NmrOneD 44997 Specdb::NmrOneD 44998 Specdb::NmrOneD 44999 Specdb::NmrOneD 45000 Specdb::NmrOneD 45001 Specdb::CMs 772850 Specdb::CMs 772851 Specdb::CMs 772852 Specdb::CMs 772853 Specdb::CMs 772854 Specdb::CMs 772855 Specdb::CMs 772856 Specdb::CMs 772857 Specdb::CMs 772858 Specdb::CMs 772859 Specdb::CMs 772860 Specdb::CMs 772861 Specdb::CMs 772862 Specdb::CMs 772863 Specdb::CMs 772864 Specdb::CMs 772865 Specdb::CMs 772866 Specdb::CMs 772867 Specdb::CMs 772868 Specdb::CMs 772869 Specdb::CMs 772870 Specdb::CMs 772871 Specdb::CMs 772872 Specdb::CMs 772873 Specdb::CMs 772874 HMDB41159 #<Reference:0x000055ce3050f2b8> Root vegetables Unknown generic