5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide (CHEBI:89550)

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CHEBI:89550 - 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide

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ChEBI ID	CHEBI:89550
ChEBI Name	5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide
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Downloads	Molfile

Formula	C18H22O11
Net Charge	0
Average Mass	414.363
Monoisotopic Mass	414.11621
SMILES	COc1cc(CC2CCC(=O)O2)cc(O[C@H]2O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)c1O
InChI	InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1
InChIKey	KPVLDYMZFUPBJG-VHXBZSDJSA-N

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

ChEBI Ontology

Outgoing Relation(s)
	5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide (CHEBI:89550) is a glucosiduronic acid (CHEBI:24302)

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

Manual Xrefs	Databases
HMDB0060028	HMDB

Citations