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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2017-09-13 16:30:10 UTC
Update Date2021-09-14 14:58:53 UTC
HMDB IDHMDB0127769
Secondary Accession NumbersNone
Metabolite Identification
Common Name{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Description{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid, also known as 5-(3'-methoxyphenyl)-gamma-valerolactone-4'-sulfate, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on {2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid.
Structure
Thumb
Synonyms
ValueSource
{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonateGenerator
{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonateGenerator
{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulphonic acidGenerator
5-(3'-Methoxyphenyl)-gamma-valerolactone-4'-sulfateHMDB
5-(3-Methoxyphenyl)-gamma-valerolactone-4-sulfateHMDB
[2-Methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfateHMDB
Chemical FormulaC12H14O7S
Average Molecular Weight302.3
Monoisotopic Molecular Weight302.046023965
IUPAC Name{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
Traditional Name{2-methoxy-4-[(5-oxooxolan-2-yl)methyl]phenyl}oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=C(OS(O)(=O)=O)C=CC(CC2CCC(=O)O2)=C1
InChI Identifier
InChI=1S/C12H14O7S/c1-17-11-7-8(6-9-3-5-12(13)18-9)2-4-10(11)19-20(14,15)16/h2,4,7,9H,3,5-6H2,1H3,(H,14,15,16)
InChI KeyFYRRHCSCZYSADR-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
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Gamma butyrolactone
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Lactone
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Ether
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB086630
KNApSAcK IDNot Available
Chemspider ID74852008
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131834093
PDB IDNot Available
ChEBI ID185048
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. Djoumbou Feunang, Yannick (2017). Cheminformatics Tools for Enabling Metabolomics, 2017 (PhD thesis). University of Alberta.