1.0 2010-04-08 22:11:06 UTC 2019-11-26 03:09:34 UTC FDB014143 Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside Constituent of the deep purple callus derived from the storage root of Ipomoea batatas (sweet potato). Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-glucoside is found in onion-family vegetables and root vegetables. 3-O-[4-Hydroxy-e-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside Cyanidin 3-O-[4-Hydroxy-E-cinnamoyl-(->6)-b-D-glucopyranosyl-(1->2)-b-D-glucopyranoside] 5-O-b-D-glucopyranoside C42H47O23 919.8088 919.25081281 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-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-ylium 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-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-ylium 307318-06-5 OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1 YIQGOIVRQGYHKC-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-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 Anthocyanidin-3-O-glycosides Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol Styrene logp 1.00 ALOGPS logs -3.21 ALOGPS solubility 5.83e-01 g/l ALOGPS logp -0.98 ChemAxon pka_strongest_acidic 6.65 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-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-ylium ChemAxon average_mass 919.8088 ChemAxon mono_mass 919.25081281 ChemAxon smiles OCC1OC(OC2=CC(O)=CC3=[O+]C(=C(OC4OC(CO)C(O)C(O)C4OC4OC(COC(=O)\C=C\C5=CC=C(O)C=C5)C(O)C(O)C4O)C=C23)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C42H47O23 ChemAxon inchi InChI=1S/C42H46O23/c43-13-26-30(50)33(53)36(56)40(62-26)60-24-11-19(46)10-23-20(24)12-25(38(59-23)17-4-7-21(47)22(48)9-17)61-42-39(35(55)31(51)27(14-44)63-42)65-41-37(57)34(54)32(52)28(64-41)15-58-29(49)8-3-16-1-5-18(45)6-2-16/h1-12,26-28,30-37,39-44,50-57H,13-15H2,(H3-,45,46,47,48,49)/p+1 ChemAxon inchikey YIQGOIVRQGYHKC-UHFFFAOYSA-O ChemAxon polar_surface_area 378.04 ChemAxon refractivity 222.36 ChemAxon polarizability 88.56 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 21 ChemAxon donor_count 14 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 101814 Specdb::MsMs 101815 Specdb::MsMs 101816 Specdb::MsMs 167502 Specdb::MsMs 167503 Specdb::MsMs 167504 Specdb::MsMs 2896833 Specdb::MsMs 2896834 Specdb::MsMs 2896835 Specdb::NmrOneD 131678 Specdb::NmrOneD 131679 Specdb::NmrOneD 131680 Specdb::NmrOneD 131681 Specdb::NmrOneD 131682 Specdb::NmrOneD 131683 Specdb::NmrOneD 131684 Specdb::NmrOneD 131685 Specdb::NmrOneD 131686 Specdb::NmrOneD 131687 Specdb::NmrOneD 131688 Specdb::NmrOneD 131689 Specdb::NmrOneD 131690 Specdb::NmrOneD 131691 Specdb::NmrOneD 131692 Specdb::NmrOneD 131693 Specdb::NmrOneD 131694 Specdb::NmrOneD 131695 Specdb::NmrOneD 131696 Specdb::NmrOneD 131697 HMDB35458 #<Reference:0x000055ce32c41c50> Garden onion Type 1 specific Allium cepa 4679 Garden onion (var.) Type 1 specific Allium cepa var. cepa 4679 Green onion Type 1 Onion-family vegetables Unknown generic Red onion Type 1 Root vegetables Unknown generic Welsh onion Type 1 specific Allium fistulosum 35875