1.0 2010-04-08 22:15:31 UTC 2025-11-19 02:35:55 UTC FDB021171 Cyanidin 3-(6''-p-coumarylsambubioside) Constituent of American elder fruits (Sambucus canadensis). Cyanidin 3-(6''-p-coumarylsambubioside) is found in tea, alcoholic beverages, and fruits. 3,3',4',5,7-Pentahydroxyflavylium(1+); 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxycinnamoyl)-(->6)-b-D-glucopyranoside](E)- Cyanidin 3-(6''-p-coumarylsambubioside) Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-(4-hydroxy-E-cinnamoyl)-(->6)-b-D-glucopyranoside] C35H35O17 727.6422 727.187424694 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]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-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]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 162972-64-7 OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1 KMIJRKZNTFVLAI-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 Carbonyl compounds Carboximidic acids Catechols Cinnamic acids Coumaric acids Disaccharides Heteroaromatic compounds Hydrocarbon derivatives Hydroxycinnamic acids Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Styrenes 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 Benzopyran Carbonyl group Carboximidic acid Carboxylic acid derivative Catechol Cinnamic acid Cinnamic acid or derivatives Coumaric acid Coumaric acid or derivatives Disaccharide Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid 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 Polyol Secondary alcohol Styrene Vinylogous acid logp 2.73 ALOGPS logs -3.56 ALOGPS solubility 2.10e-01 g/l ALOGPS logp 2.36 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-{[4,5-dihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]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 727.6422 ChemAxon mono_mass 727.187424694 ChemAxon smiles OC1COC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(O)C=C3)OC2OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)C(O)C1O ChemAxon formula C35H35O17 ChemAxon inchi InChI=1S/C35H34O17/c36-17-5-1-15(2-6-17)3-8-27(42)47-14-26-29(44)30(45)33(52-34-31(46)28(43)23(41)13-48-34)35(51-26)50-25-12-19-21(39)10-18(37)11-24(19)49-32(25)16-4-7-20(38)22(40)9-16/h1-12,23,26,28-31,33-35,41,43-46H,13-14H2,(H4-,36,37,38,39,40,42)/p+1 ChemAxon inchikey KMIJRKZNTFVLAI-UHFFFAOYSA-O ChemAxon polar_surface_area 278.66 ChemAxon refractivity 184.26 ChemAxon polarizability 71.03 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 323173 Specdb::MsMs 323174 Specdb::MsMs 323175 Specdb::MsMs 2279408 Specdb::MsMs 2279409 Specdb::MsMs 2279410 Specdb::CMs 765039 Specdb::CMs 765040 Specdb::CMs 765041 Specdb::CMs 765042 Specdb::CMs 765043 Specdb::CMs 765044 Specdb::CMs 765045 Specdb::CMs 765046 Specdb::CMs 765047 Specdb::CMs 765048 Specdb::CMs 765049 Specdb::CMs 765050 Specdb::CMs 765051 Specdb::CMs 765052 Specdb::CMs 765053 Specdb::CMs 765054 Specdb::CMs 765055 Specdb::CMs 765056 Specdb::CMs 765057 Specdb::CMs 765058 Specdb::CMs 765059 Specdb::CMs 765060 Specdb::CMs 765061 Specdb::CMs 765062 Specdb::CMs 765063 HMDB41261 #<Reference:0x000055ce2f3525e8> Alcoholic beverages Unknown generic Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442