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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-04-09 21:19:41 UTC
Update Date2023-02-21 17:29:40 UTC
HMDB IDHMDB0060013
Secondary Accession Numbers
  • HMDB60013
Metabolite Identification
Common NameO-methoxycatechol-O-sulphate
DescriptionO-methoxycatechol-O-sulphate, also known as 2-methoxyphenyl sulfate or O-methylcatechol sulfuric acid, belongs to the class of organic compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. O-methoxycatechol-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa). An aryl sulfate that is catechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups.
Structure
Data?1677000580
Synonyms
ValueSource
2-Methoxyphenyl sulfateChEBI
O-Methoxyphenyl hydrogen sulfateChEBI
O-Methoxyphenyl sulfateChEBI
O-Methylcatechol hydrogen sulfateChEBI
O-Methylcatechol sulfateChEBI
2-Methoxyphenyl sulfuric acidGenerator
2-Methoxyphenyl sulphateGenerator
2-Methoxyphenyl sulphuric acidGenerator
O-Methoxyphenyl hydrogen sulfuric acidGenerator
O-Methoxyphenyl hydrogen sulphateGenerator
O-Methoxyphenyl hydrogen sulphuric acidGenerator
O-Methoxyphenyl sulfuric acidGenerator
O-Methoxyphenyl sulphateGenerator
O-Methoxyphenyl sulphuric acidGenerator
O-Methylcatechol hydrogen sulfuric acidGenerator
O-Methylcatechol hydrogen sulphateGenerator
O-Methylcatechol hydrogen sulphuric acidGenerator
O-Methylcatechol sulfuric acidGenerator
O-Methylcatechol sulphateGenerator
O-Methylcatechol sulphuric acidGenerator
O-Methoxycatechol-O-sulfateGenerator
O-Methoxycatechol-O-sulfuric acidGenerator
O-Methoxycatechol-O-sulphuric acidGenerator
Guaiacol sulfuric acidHMDB
Guaiacol sulphateHMDB
Guaiacol sulphuric acidHMDB
Chemical FormulaC7H8O5S
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244056
IUPAC Name(2-methoxyphenyl)oxidanesulfonic acid
Traditional Name(2-methoxyphenyl)oxidanesulfonic acid
CAS Registry NumberNot Available
SMILES
COC1=CC=CC=C1OS(O)(=O)=O
InChI Identifier
InChI=1S/C7H8O5S/c1-11-6-4-2-3-5-7(6)12-13(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI KeyAQTYXAPIHMXAAV-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
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid monoester
  • Sulfate-ester
  • Sulfuric acid ester
  • Ether
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
Water Solubility2.09 g/LALOGPS
logP-0.6ALOGPS
logP1.04ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.3ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.49 m³·mol⁻¹ChemAxon
Polarizability17.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+144.88831661259
DarkChem[M-H]-142.78631661259
DeepCCS[M+H]+137.16830932474
DeepCCS[M-H]-133.3430932474
DeepCCS[M-2H]-170.73630932474
DeepCCS[M+Na]+146.27530932474
AllCCS[M+H]+143.732859911
AllCCS[M+H-H2O]+139.632859911
AllCCS[M+NH4]+147.632859911
AllCCS[M+Na]+148.732859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-136.832859911
AllCCS[M+HCOO]-137.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
O-methoxycatechol-O-sulphateCOC1=CC=CC=C1OS(O)(=O)=O2775.4Standard polar33892256
O-methoxycatechol-O-sulphateCOC1=CC=CC=C1OS(O)(=O)=O1515.3Standard non polar33892256
O-methoxycatechol-O-sulphateCOC1=CC=CC=C1OS(O)(=O)=O1691.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-methoxycatechol-O-sulphate,1TMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1661.7Semi standard non polar33892256
O-methoxycatechol-O-sulphate,1TMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C1705.0Standard non polar33892256
O-methoxycatechol-O-sulphate,1TMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C2493.7Standard polar33892256
O-methoxycatechol-O-sulphate,1TBDMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1903.0Semi standard non polar33892256
O-methoxycatechol-O-sulphate,1TBDMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C1970.5Standard non polar33892256
O-methoxycatechol-O-sulphate,1TBDMS,isomer #1COC1=CC=CC=C1OS(=O)(=O)O[Si](C)(C)C(C)(C)C2550.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - O-methoxycatechol-O-sulphate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fk9-5920000000-752b39d4a8801b2f55a52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-methoxycatechol-O-sulphate 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 - O-methoxycatechol-O-sulphate 30V, Negative-QTOFsplash10-0a4i-0900000000-55dcc608af0037906ab32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 10V, Negative-QTOFsplash10-0udi-0390000000-28a0f2e4f90e35ac55a12021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 10V, Positive-QTOFsplash10-0a4i-0290000000-7860e9604560df9580c42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 20V, Positive-QTOFsplash10-0a70-0920000000-02830b32dc1e2f73e9fd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 40V, Positive-QTOFsplash10-0udi-9000000000-ca2b18a86013204d151b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 10V, Negative-QTOFsplash10-0udi-0090000000-275a3d5e7793f6dde7fc2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 20V, Negative-QTOFsplash10-0kmi-1930000000-f1d560df0292dbb9edc42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 40V, Negative-QTOFsplash10-0a4i-6900000000-a9783124b34914687fb22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 10V, Positive-QTOFsplash10-0a6r-0960000000-64a7410131d0662273f02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 20V, Positive-QTOFsplash10-056s-5900000000-836176cdd31df5ecb53f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 40V, Positive-QTOFsplash10-0kmi-6900000000-5f28170f45c405290ab32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 10V, Negative-QTOFsplash10-0udi-0090000000-ca2df71642be8b8709e32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 20V, Negative-QTOFsplash10-0002-9210000000-44abe55c81c5a31cd5362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-methoxycatechol-O-sulphate 40V, Negative-QTOFsplash10-0002-9000000000-9efcbb4cb28fc520a20a2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22473
PDB IDNot Available
ChEBI ID133460
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 ]