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Record Information
Version3.6
Creation Date2006-08-06 10:01:54 UTC
Update Date2016-02-11 01:06:09 UTC
HMDB IDHMDB03332
Secondary Accession Numbers
  • HMDB01985
Metabolite Identification
Common Name3-Methoxy-4-Hydroxyphenylglycol sulfate
Description3-Methoxy-4-Hydroxyphenylglycol sulfate is a sulfated metabolite of brain norepinephrine. It is formed by phenolsulphotransferase acting on 3-methoxy-4-hydroxphenylglycol (MHPG).
Structure
Thumb
Synonyms
ValueSource
(3-Methoxy-4-sulfonyloxyphenyl)glycolHMDB
3-Methoxy-4-hydroxyphenyl glycol sulfateHMDB
4-Hydroxy-3-methoxyphenylglycol sulfateHMDB
4-Hydroxy-3-methoxyphenylglycol sulphateHMDB
MHPG-SulfateHMDB
MHPG-SulphateHMDB
Chemical FormulaC9H12O7S
Average Molecular Weight264.252
Monoisotopic Molecular Weight264.030373428
IUPAC Name[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonic acid
Traditional Namemhpg-sulfate
CAS Registry Number71324-20-4
SMILES
COC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O
InChI Identifier
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)
InChI KeyInChIKey=SBKADJXSGGTEPN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenols and derivatives
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Sulfuric acid monoester
  • Alkyl aryl ether
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Organic sulfuric acid or derivatives
  • Ether
  • Hydrocarbon derivative
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusDetected and Quantified
Origin
  • Drug metabolite
  • Endogenous
Biofunction
  • Waste products
ApplicationNot Available
Cellular locations
  • Cytoplasm
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility4.33 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.7ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.27 m3·mol-1ChemAxon
Polarizability23.99 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Negative (Annotated)splash10-03di-0290000000-7901e0596340205d77cdView in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 25V, Negative (Annotated)splash10-0002-0900000000-2b388bbafdea091e86c2View in MoNA
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 40V, Negative (Annotated)splash10-00di-1900000000-7d2a316671cc82628c3dView in MoNA
1D NMR1H NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Biological Properties
Cellular Locations
  • Cytoplasm
Biofluid Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Location
  • Brain
  • Kidney
  • Liver
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.09 +/- 0.024 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0912 +/- 0.0307 uMAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.19 +/- 0.019 umol/mmol creatinineAdult (>18 years old)MaleNormal details
UrineDetected and Quantified0.15 +/- 0.015 umol/mmol creatinineAdult (>18 years old)FemaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
DrugBank Metabolite IDDBMET00563
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB023144
KNApSAcK IDNot Available
Chemspider ID2299668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
NuGOwiki LinkHMDB03332
Metagene LinkHMDB03332
METLIN ID6889
PubChem Compound3035420
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available