cyanidin 3-O-(6-O-acetyl-beta-D-glucoside) (CHEBI:131449)

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CHEBI:131449 - cyanidin 3-O-(6-O-acetyl-β-D-glucoside)

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ChEBI ID	CHEBI:131449
ChEBI Name	cyanidin 3-O-(6-O-acetyl-β-D-glucoside)
Stars
ASCII Name	cyanidin 3-O-(6-O-acetyl-beta-D-glucoside)
Definition	An anthocyanin cation consisting of cyanidin having a 6-O-acetyl-β-D-glucosyl residue attached at the 3-hydroxy position.
Secondary ChEBI ID	CHEBI:90245
Last Modified	29 March 2018
Submitter	mwilliams, Steve
Downloads	Molfile

Formula	C23H23O12
Net Charge	+1
Average Mass	491.425
Monoisotopic Mass	491.11840
SMILES	CC(=O)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C23H22O12/c1-9(24)32-8-18-19(29)20(30)21(31)23(35-18)34-17-7-12-14(27)5-11(25)6-16(12)33-22(17)10-2-3-13(26)15(28)4-10/h2-7,18-21,23,29-31H,8H2,1H3,(H3-,25,26,27,28)/p+1/t18-,19-,20+,21-,23-/m1/s1
InChIKey	HBXXDBKJLPLXPR-ZFVIQDPVSA-O

Species of Metabolite	Component	Source	Comments
Vitis vinifera (ncbitaxon:29760)
	-	PubMed (23759170)
	-	DOI (10.1007/s11306-010-0259-y)
	-	PubMed (20826702)
	-	MetaboLights (MTBLS39)
Phyllanthus niruri (ncbitaxon:296034)	-	MetaboLights (MTBLS224)

Roles Classification

Biological Role:

plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.

ChEBI Ontology

Outgoing Relation(s)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) has functional parent cyanidin cation (CHEBI:27843)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) has role plant metabolite (CHEBI:76924)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) is a acetate ester (CHEBI:47622)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) is a anthocyanin cation (CHEBI:35218)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) is a monosaccharide derivative (CHEBI:63367)
	cyanidin 3-O-(6-O-acetyl-β-D-glucoside) (CHEBI:131449) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1-benzopyran-1-ium-3-yl 6-O-acetyl-β-D-glucopyranoside

Synonyms	Source
Cyanidin 3-(6''-acetylglucoside)	LIPID MAPS
cyanidin 3-O-(6''-acetylglucoside)	HMDB
Cyanidin 3-(6''-acetylglucoside)	KNApSAcK

Manual Xrefs	Databases
C00006793	KNApSAcK
LMPK12010132	LIPID MAPS

Registry Numbers	Sources
Reaxys:9601842	Reaxys
CAS:133080-31-6	KNApSAcK

Citations