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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 5-(3',4'-dihydroxyphenyl)-γ-valerolactone 3'-O-sulfate
ChEBI ID CHEBI:134254
ChEBI ASCII Name 5-(3',4'-dihydroxyphenyl)-gamma-valerolactone 3'-O-sulfate
Definition A butan-4-olide that is γ-valerolactone in which one of the methyl hydrogens has been replaced by a 3-sulfooxy-4-hydroxyphenyl group.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C11H12O7S
Net Charge 0
Average Mass 288.275
Monoisotopic Mass 288.03037
InChI InChI=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)
InChIKey YAXFVDUJDAQPTJ-UHFFFAOYSA-N
SMILES C(C=1C=C(C(=CC1)O)OS(O)(=O)=O)C2CCC(O2)=O
Metabolite of Species Details
Homo Sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: DOI
Homo Sapiens (NCBI:txid9606) Found in urine (BTO:0001419). See: MetaboLights Study
Roles Classification
Biological Role(s): human urinary metabolite
Any metabolite (endogenous or exogenous) found in human urine samples.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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-sulfate ChEBI
Manual Xref Database
HMDB0029191 HMDB
View more database links
Last Modified
23 June 2017