cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) (CHEBI:72696)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:72696 - cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)

Take structure to advanced search

ChEBI ID	CHEBI:72696
ChEBI Name	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)
Stars
ASCII Name	cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside)
Definition	An anthocyanin cation found in the leaves and stems of Arabidopsis thaliana.
Last Modified	7 March 2013
Submitter	Steve
Downloads	Molfile

Formula	C61H67O34
Net Charge	+1
Average Mass	1344.173
Monoisotopic Mass	1343.35083
SMILES	COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4cc5c(O[C@@H]6O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]6O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)O[C@H](COC(=O)/C=C/c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1O
InChI	InChI=1S/C61H66O34/c1-82-35-13-25(14-36(83-2)46(35)73)6-12-43(70)94-56-45(72)32(66)21-86-60(56)95-57-52(79)49(76)40(22-84-42(69)11-5-24-3-8-28(9-4-24)87-58-53(80)50(77)47(74)38(20-62)91-58)93-61(57)90-37-18-29-33(88-55(37)26-7-10-30(64)31(65)15-26)16-27(63)17-34(29)89-59-54(81)51(78)48(75)39(92-59)23-85-44(71)19-41(67)68/h3-18,32,38-40,45,47-54,56-62,66,72,74-81H,19-23H2,1-2H3,(H4-,63,64,65,67,68,70,73)/p+1/b11-5+/t32-,38-,39-,40-,45+,47-,48-,49-,50+,51+,52+,53-,54-,56-,57-,58-,59-,60+,61-/m1/s1
InChIKey	QRNIDVBVORPNBX-YYZQHOFDSA-O

Roles Classification

Biological Role:

metabolite Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.

ChEBI Ontology

Outgoing Relation(s)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72696) has functional parent cyanidin cation (CHEBI:27843)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72696) has role metabolite (CHEBI:25212)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72696) is a anthocyanin cation (CHEBI:35218)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72696) is conjugate acid of cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)(1−) (CHEBI:72649)
Incoming Relation(s)
Incoming Relation(s)	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)(1−) (CHEBI:72649) is conjugate base of cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72696)

IUPAC Name
5-{[6-O-(carboxyacetyl)-β-D-glucopyranosyl]oxy}-2-(3,4-dihydroxyphenyl)-7-hydroxychromenium-3-yl 6-O-{(2E)-3-[4-(β-D-glucopyranosyloxy)phenyl]prop-2-enoyl}-2-O-{2-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]-β-D-xylopyranosyl}-β-D-glucopyranoside

Synonyms	Source
cyanidin 3-O-[6-O-(4-O-β-D-glucopyranosyl-p-coumaroyl)-2-O-(2-O-sinapoyl-β-D-xylopyranosyl)-β-D-glucopyranosyl]-5-O-(6-O-malonyl-β-D-glucopyranoside)	ChEBI
Arabidopsis anthocyanin A11	ChEBI

Manual Xrefs	Databases
LMPK12010193	LIPID MAPS

Registry Numbers	Sources
Reaxys:9114901	Reaxys

Citations