5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (CHEBI:88694)

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CHEBI:88694 - 5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide

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ChEBI ID	CHEBI:88694
ChEBI Name	5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide
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Downloads	Molfile

Formula	C18H22O10
Net Charge	0
Average Mass	398.364
Monoisotopic Mass	398.12130
SMILES	COc1cc(CC2CCC(=O)O2)ccc1OC1[C@@H](O)O[C@@H](C(=O)O)[C@H](O)[C@H]1O
InChI	InChI=1S/C18H22O10/c1-25-11-7-8(6-9-3-5-12(19)26-9)2-4-10(11)27-16-14(21)13(20)15(17(22)23)28-18(16)24/h2,4,7,9,13-16,18,20-21,24H,3,5-6H2,1H3,(H,22,23)/t9?,13-,14-,15-,16?,18+/m1/s1
InChIKey	CISWUCBSWWHCJB-WWHSGRCBSA-N

Species of Metabolite	Component	Source	Comments
Homo sapiens (ncbitaxon:9606)	urine (BTO:0001419)	PubMed (22827565)

ChEBI Ontology

Outgoing Relation(s)
	5-(3',4'-Dihydroxyphenyl)-gamma-valerolactone-3'-O-methyl-4'-O-glucuronide (CHEBI:88694) is a carbohydrate acid derivative (CHEBI:63436)

Synonym	Source
(2R,3R,4R,6S)-3,4,6-trihydroxy-5-{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy}oxane-2-carboxylic acid	HMDB

Manual Xrefs	Databases
HMDB0059988	HMDB

Citations