quercetin 3-O-(6-O-malonyl-beta-D-glucoside) (CHEBI:32080)

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CHEBI:32080 - quercetin 3-O-(6-O-malonyl-β-D-glucoside)

ChEBI ID	CHEBI:32080
ChEBI Name	quercetin 3-O-(6-O-malonyl-β-D-glucoside)
Stars
ASCII Name	quercetin 3-O-(6-O-malonyl-beta-D-glucoside)
Definition	A quercetin O-glucoside that is quercetin attached to a 6-O-malonyl-β-D-glucopyranosyl residue at position 3 via a glycosidic linkage.
Last Modified	28 July 2014
Downloads	Molfile

Formula	C24H22O15
Net Charge	0
Average Mass	550.425
Monoisotopic Mass	550.09587
SMILES	O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C24H22O15/c25-9-4-12(28)17-13(5-9)37-22(8-1-2-10(26)11(27)3-8)23(19(17)33)39-24-21(35)20(34)18(32)14(38-24)7-36-16(31)6-15(29)30/h1-5,14,18,20-21,24-28,32,34-35H,6-7H2,(H,29,30)/t14-,18-,20+,21-,24+/m1/s1
InChIKey	NBQPHANHNTWDML-UJKBSQBPSA-N

Roles Classification

Biological Roles:

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

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)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) has role metabolite (CHEBI:25212)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) has role plant metabolite (CHEBI:76924)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) is a malonate ester (CHEBI:38083)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) is a monosaccharide derivative (CHEBI:63367)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) is a quercetin O-glucoside (CHEBI:64621)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) is a tetrahydroxyflavone (CHEBI:38684)
	quercetin 3-O-(6-O-malonyl-β-D-glucoside) (CHEBI:32080) is a β-D-glucoside (CHEBI:22798)

IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(carboxyacetyl)-β-D-glucopyranoside

Synonyms	Source
Quercetin 3-(6''-malonylglucoside)	LIPID MAPS
Quercetin-3-O-(6''-malonylglucoside)	KEGG COMPOUND
Quercetin 3-O-malonylglucoside	KEGG COMPOUND

Manual Xrefs	Databases
C00005956	KNApSAcK
C12638	KEGG COMPOUND
HMDB0037368	HMDB
LMPK12112139	LIPID MAPS

Registry Numbers	Sources
Reaxys:6625918	Reaxys
CAS:96862-01-0	KEGG COMPOUND

Citations