cyanidin 3-O-[6-O-(4-O-beta-D-glucosyl-p-coumaroyl)-2-O-(beta-D-xylosyl)-beta-D-glucosyl]-5-O-(6-O-malonyl-beta-D-glucoside) (CHEBI:72705)

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CHEBI:72705 - cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)

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ChEBI ID	CHEBI:72705
ChEBI Name	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(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-(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	C50H57O30
Net Charge	+1
Average Mass	1137.976
Monoisotopic Mass	1137.29292
SMILES	O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)cc5)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C50H56O30/c51-14-29-36(61)39(64)43(68)48(77-29)73-21-5-1-18(2-6-21)3-8-33(58)70-16-31-38(63)41(66)46(80-47-42(67)35(60)25(55)15-72-47)50(79-31)76-28-12-22-26(74-45(28)19-4-7-23(53)24(54)9-19)10-20(52)11-27(22)75-49-44(69)40(65)37(62)30(78-49)17-71-34(59)13-32(56)57/h1-12,25,29-31,35-44,46-51,55,60-69H,13-17H2,(H3-,52,53,54,56,57)/p+1/b8-3+/t25-,29-,30-,31-,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,46-,47+,48-,49-,50-/m1/s1
InChIKey	NXTHTMNXJOEVLR-RBRVVFPSSA-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-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72705) has functional parent cyanidin cation (CHEBI:27843)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72705) has role metabolite (CHEBI:25212)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72705) is a anthocyanin cation (CHEBI:35218)
	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72705) is conjugate acid of cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)(1−) (CHEBI:72650)
Incoming Relation(s)
Incoming Relation(s)	cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside)(1−) (CHEBI:72650) is conjugate base of cyanidin 3-O-[6-O-(4-O-β-D-glucosyl-p-coumaroyl)-2-O-(β-D-xylosyl)-β-D-glucosyl]-5-O-(6-O-malonyl-β-D-glucoside) (CHEBI:72705)

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-β-D-xylopyranosyl-β-D-glucopyranoside

Synonyms	Source
cyanidin 3-O-[6-O-(4-O-β-D-glucopyranosyl-p-coumaroyl)-2-O-(β-D-xylopyranosyl)-β-D-glucopyranosyl]-5-O-(6-O-malonyl-β-D-glucopyranoside)	ChEBI
cyanidin 3-O-[2''-O-(xylosyl) 6''-O-(p-O-(glucosyl)-p-coumaroyl)glucoside] 5- O-[6'''-O-(malonyl)glucoside]	LIPID MAPS
Arabidopsis anthocyanin A8	ChEBI

Manual Xrefs	Databases
LMPK12010198	LIPID MAPS

Registry Numbers	Sources
Reaxys:20322806	Reaxys