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CHEBI:134254 - 5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate

ChEBI IDCHEBI:134254
ChEBI Name5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate
Stars
ASCII Name5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate
DefinitionA butan-4-olide that is γ-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group.
Last Modified23 June 2017
Submittermwilliams
DownloadsMolfile
FormulaC11H12O7S
Net Charge0
Average Mass288.277
Monoisotopic Mass288.03037
SMILESO=C1CCC(Cc2ccc(O)c(OS(=O)(=O)O)c2)O1
InChIInChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
InChIKeyYAXFVDUJDAQPTJ-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Homo Sapiens (ncbitaxon:9606)
urine (BTO:0001419) DOI (10.1007/s11306-015-0935-z)
urine (BTO:0001419) MetaboLights (MTBLS198)
Roles Classification
Biological Role:
human urinary metabolite  Any metabolite (endogenous or exogenous) found in human urine samples.
ChEBI Ontology
Outgoing Relation(s)
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate (CHEBI:134254) has functional parent γ-valerolactone (CHEBI:48569)
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate (CHEBI:134254) has role human urinary metabolite (CHEBI:84087)
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate (CHEBI:134254) is a aryl sulfate (CHEBI:37919)
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate (CHEBI:134254) is a butan-4-olide (CHEBI:22950)
5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate (CHEBI:134254) is a phenols (CHEBI:33853)
IUPAC Name 
2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl hydrogen sulfate
Synonym  Source
dihydroxyphenyl-gamma-valerolactone-O-sulfateChEBI
Manual XrefsDatabases
HMDB0029191HMDB