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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-06 10:01:54 UTC
Update Date2021-09-14 14:57:28 UTC
HMDB IDHMDB0003332
Secondary Accession Numbers
  • HMDB0001985
  • HMDB01985
  • HMDB03332
Metabolite Identification
Common Name3-Methoxy-4-Hydroxyphenylglycol sulfate
Description3-Methoxy-4-Hydroxyphenylglycol sulfate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 3-Methoxy-4-Hydroxyphenylglycol sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 3-methoxy-4-hydroxyphenylglycol sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 3-Methoxy-4-Hydroxyphenylglycol sulfate.
Structure
Data?1582752271
Synonyms
ValueSource
3-Methoxy-4-hydroxyphenylglycol sulfuric acidGenerator
3-Methoxy-4-hydroxyphenylglycol sulphateGenerator
3-Methoxy-4-hydroxyphenylglycol sulphuric acidGenerator
(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
MHPG-SO4MeSH, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfate conjugateMeSH, HMDB
4-Hydroxy-3-methoxyphenylethylene glycol 4-sulfateMeSH, HMDB
3-Methoxy-4--hydroxyphenylethyleneglycol sulfateMeSH, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulfonateGenerator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonateGenerator, HMDB
[2-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethoxy]sulphonic acidGenerator, HMDB
3-Methoxy-4-hydroxyphenylglycol sulfateMeSH
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 KeySBKADJXSGGTEPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Sulfuric acid ester
  • Alkyl sulfate
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Ether
  • Primary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M-H]-MetCCS_train_neg152.93930932474
[M-H]-Not Available152.939http://allccs.zhulab.cn/database/detail?ID=AllCCS00000305
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.33 g/LALOGPS
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 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity57.27 m³·mol⁻¹ChemAxon
Polarizability23.99 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+160.06231661259
DarkChem[M-H]-153.88431661259
DeepCCS[M+H]+163.10130932474
DeepCCS[M-H]-160.74330932474
DeepCCS[M-2H]-193.6330932474
DeepCCS[M+Na]+169.19430932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Methoxy-4-Hydroxyphenylglycol sulfateCOC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O4292.2Standard polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfateCOC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O2018.6Standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfateCOC1=C(O)C=CC(=C1)C(CO)OS(O)(=O)=O2228.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #1COC1=CC(C(CO)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C2294.4Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #2COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O)=CC=C1O2291.4Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TMS,isomer #3COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O2257.4Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C2269.8Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #2COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2276.4Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TMS,isomer #3COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O2267.6Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2266.2Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2491.5Standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TMS,isomer #1COC1=CC(C(CO[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)=CC=C1O[Si](C)(C)C2887.4Standard polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #1COC1=CC(C(CO)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C2567.7Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #2COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)=CC=C1O2569.3Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,1TBDMS,isomer #3COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O2532.4Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)=CC=C1O[Si](C)(C)C(C)(C)C2785.1Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #2COC1=CC(C(CO)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C2782.9Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,2TBDMS,isomer #3COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O2780.1Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3005.0Semi standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3314.5Standard non polar33892256
3-Methoxy-4-Hydroxyphenylglycol sulfate,3TBDMS,isomer #1COC1=CC(C(CO[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C3081.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f8i-1980000000-41223f193dcf8e191a752017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (2 TMS) - 70eV, Positivesplash10-074u-6029000000-d8acb433815a970036442017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 10V, Negative-QTOF (Annotated)splash10-03di-0290000000-7901e0596340205d77cd2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 25V, Negative-QTOF (Annotated)splash10-0002-0900000000-2b388bbafdea091e86c22012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate Quattro_QQQ 40V, Negative-QTOF (Annotated)splash10-00di-1900000000-7d2a316671cc82628c3d2012-07-25HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Positive-QTOFsplash10-014i-0190000000-1efc277906919883cdd32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Positive-QTOFsplash10-014j-1970000000-f28c27b0466ab1a9b2212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Positive-QTOFsplash10-00dj-5910000000-5e025064b9d7becbb9132017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Negative-QTOFsplash10-03di-0090000000-11901828604d652640612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Negative-QTOFsplash10-02h9-0920000000-7bb356eec83ec41f3a662017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Negative-QTOFsplash10-0aw9-4900000000-48e35fa58094c5561c242017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Negative-QTOFsplash10-03di-0090000000-a3747b3d4356164d7b252021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Negative-QTOFsplash10-0002-9440000000-05455596d1e5f3e9ef8b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Negative-QTOFsplash10-01ot-9720000000-8695b5ae9470e7f3cdff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 10V, Positive-QTOFsplash10-014i-0190000000-055072c13c98b1b7b52d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 20V, Positive-QTOFsplash10-00g1-2900000000-5e2fb2cb34690cd8a2672021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methoxy-4-Hydroxyphenylglycol sulfate 40V, Positive-QTOFsplash10-0unj-9800000000-2dc8ae4ab8cc7aa222682021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-29Wishart LabView Spectrum
Experimental 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)2021-10-10Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue Locations
  • Brain
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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
Phenol Explorer Compound IDNot Available
FooDB IDFDB023144
KNApSAcK IDNot Available
Chemspider ID2299668
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID6889
PubChem Compound3035420
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available