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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:18:25 UTC
Update Date2021-09-14 14:58:08 UTC
HMDB IDHMDB0059993
Secondary Accession Numbers
  • HMDB59993
Metabolite Identification
Common Name5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate
Description5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
Data?1563866002
Synonyms
ValueSource
5-(Hydroxyphenyl)-g-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulphateGenerator
5-(Hydroxyphenyl)-g-valerolactone-O-sulphuric acidGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-gamma-valerolactone-O-sulphuric acidGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulfateGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulfuric acidGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulphateGenerator
5-(Hydroxyphenyl)-γ-valerolactone-O-sulphuric acidGenerator
Chemical FormulaC11H12O6S
Average Molecular Weight272.274
Monoisotopic Molecular Weight272.035458806
IUPAC Name{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Traditional Name{3-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OC1=CC=CC(CC2CCC(=O)O2)=C1
InChI Identifier
InChI=1S/C11H12O6S/c12-11-5-4-9(16-11)6-8-2-1-3-10(7-8)17-18(13,14)15/h1-3,7,9H,4-6H2,(H,13,14,15)
InChI KeyDPRDYFJWDRNYAZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassArylsulfates
Direct ParentPhenylsulfates
Alternative Parents
Substituents
  • Phenylsulfate
  • Phenoxy compound
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Benzenoid
  • Tetrahydrofuran
  • Lactone
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Oxacycle
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB093652
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound124202065
PDB IDNot Available
ChEBI ID88750
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. van der Hooft JJ, de Vos RC, Mihaleva V, Bino RJ, Ridder L, de Roo N, Jacobs DM, van Duynhoven JP, Vervoort J: Structural elucidation and quantification of phenolic conjugates present in human urine after tea intake. Anal Chem. 2012 Aug 21;84(16):7263-71. doi: 10.1021/ac3017339. Epub 2012 Aug 2. [PubMed:22827565 ]