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CHEBI:88746 - 5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide

ChEBI IDCHEBI:88746
ChEBI Name5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide
Stars
ASCII Name5-(3'-hydroxyphenyl)-gamma-valerolactone-3'-O-beta-D-glucuronide
DefinitionA butan-4-olide that is 5-(3'-hydroxyphenyl)-γ-valerolactone in which the phenolic hydrogen has been replaced by a β-D-glucuronyl residue
Last Modified28 March 2018
DownloadsMolfile
FormulaC17H20O9
Net Charge0
Average Mass368.338
Monoisotopic Mass368.11073
SMILESO=C1CCC(Cc2cccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)O1
InChIInChI=1S/C17H20O9/c18-11-5-4-10(24-11)7-8-2-1-3-9(6-8)25-17-14(21)12(19)13(20)15(26-17)16(22)23/h1-3,6,10,12-15,17,19-21H,4-5,7H2,(H,22,23)/t10?,12-,13-,14+,15-,17+/m0/s1
InChIKeyDPSUQBKEHXAIDY-YHNANPAJSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) PubMed (22827565)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide (CHEBI:88746) has role human urinary metabolite (CHEBI:84087)
5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide (CHEBI:88746) is a butan-4-olide (CHEBI:22950)
5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-β-D-glucuronide (CHEBI:88746) is a β-D-glucosiduronic acid (CHEBI:15341)
IUPAC Name 
3-[(5-oxooxolan-2-yl)methyl]phenyl β-D-glucopyranosiduronic acid
Synonym  Source
5-(3'-hydroxyphenyl)-γ-valerolactone-3'-O-glucuronideChEBI
Manual XrefsDatabases
HMDB0059991HMDB
Citations