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:

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

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

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

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

Citations