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Showing Compound 2-Methyl-pyrogallol-1-O-sulphate (FDB031319)

Record Information
Version1.0
Creation date2016-01-06 21:24:35 UTC
Update date2018-01-25 19:56:17 UTC
Primary IDFDB031319
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Methyl-pyrogallol-1-O-sulphate
Description2-methyl-pyrogallol-1-o-sulphate, also known as 2-methoxyresorcinol monosulfate or 2-methylpyrogallol monosulfuric acid, is a member of the class of compounds known as phenylsulfates. Phenylsulfates are compounds containing a sulfuric acid group conjugated to a phenyl group. 2-methyl-pyrogallol-1-o-sulphate is slightly soluble (in water) and an extremely strong acidic compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Methoxyresorcinol monosulfateChEBI
2-Methylpyrogallol 1-O-sulfateChEBI
2-Methylpyrogallol 1-sulfateChEBI
2-Methylpyrogallol monosulfateChEBI
2-Methylpyrogallol sulfateChEBI
2-Methoxyresorcinol monosulfuric acidGenerator
2-Methoxyresorcinol monosulphateGenerator
2-Methoxyresorcinol monosulphuric acidGenerator
2-Methylpyrogallol 1-O-sulfuric acidGenerator
2-Methylpyrogallol 1-O-sulphateGenerator
2-Methylpyrogallol 1-O-sulphuric acidGenerator
2-Methylpyrogallol 1-sulfuric acidGenerator
2-Methylpyrogallol 1-sulphateGenerator
2-Methylpyrogallol 1-sulphuric acidGenerator
2-Methylpyrogallol monosulfuric acidGenerator
2-Methylpyrogallol monosulphateGenerator
2-Methylpyrogallol monosulphuric acidGenerator
2-Methylpyrogallol sulfuric acidGenerator
2-Methylpyrogallol sulphateGenerator
2-Methylpyrogallol sulphuric acidGenerator
Methylpyrogallol sulfuric acid 3Generator
Methylpyrogallol sulphate 3Generator
Methylpyrogallol sulphuric acid 3Generator
2-Methyl-pyrogallol-1-O-sulfateHMDB
2-Methyl-pyrogallol-1-O-sulfuric acidHMDB
2-Methyl-pyrogallol-1-O-sulphuric acidHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.83 g/LALOGPS
logP-0.67ALOGPS
logP0.73ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area93.06 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability18.66 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H8O6S
IUPAC name(3-hydroxy-2-methoxyphenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C7H8O6S/c1-12-7-5(8)3-2-4-6(7)13-14(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyARLAWMCEVZUXEY-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OS(O)(=O)=O)C=CC=C1O
Average Molecular Weight220.2
Monoisotopic Molecular Weight220.004159152
Classification
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
  • Methoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Foods
  • Cocoa and cocoa products

    • Grains:

    Nuts and legumes:

    Fruits and vegetables:

    Fats and oils:

    Beverages:

    Physico-Chemical Properties - Experimental
    Physico-Chemical Properties - Experimental
    PropertyValueReference
    Physical stateNot Available
    Physical DescriptionNot Available
    Mass CompositionNot Available
    Melting PointNot Available
    Boiling PointNot Available
    Experimental Water SolubilityNot Available
    Experimental logPNot Available
    Experimental pKaNot Available
    Isoelectric pointNot Available
    ChargeNot Available
    Optical RotationNot Available
    Spectroscopic UV DataNot Available
    DensityNot Available
    Refractive IndexNot Available
    Spectra
    Spectra
    EI-MS/GC-MS
    TypeDescriptionSplash KeyView
    Predicted GC-MS2-Methyl-pyrogallol-1-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0090000000-6376cab9627754003c6e2019-02-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-2970000000-382b2059116434d923362019-02-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00nu-9100000000-7473b2e637c8df14fdaf2019-02-22View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-adcee8e5ec28a1215fd42019-02-23View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ri-2940000000-2b3895cfceba5e8d0a842019-02-23View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-7900000000-7639424d4332ca359e062019-02-23View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0090000000-1f461dd14050b497de352021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9010000000-85e4b513f99add6bf6eb2021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9200000000-923f67d013a0548e3d362021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0390000000-d910cc1c5e8c0bc680d42021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002o-0900000000-070ac6a25fbd55ee05b42021-09-25View Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9500000000-731826d6ac54d5ebadd92021-09-25View Spectrum
    NMRNot Available
    ChemSpider IDNot Available
    ChEMBL IDNot Available
    KEGG Compound IDNot Available
    Pubchem Compound IDNot Available
    Pubchem Substance IDNot Available
    ChEBI IDNot Available
    Phenol-Explorer IDNot Available
    DrugBank IDNot Available
    HMDB IDNot Available
    CRC / DFC (Dictionary of Food Compounds) IDNot Available
    EAFUS IDNot Available
    Dr. Duke IDNot Available
    BIGG IDNot Available
    KNApSAcK IDNot Available
    HET IDNot Available
    Food Biomarker OntologyNot Available
    VMH IDNot Available
    Flavornet IDNot Available
    GoodScent IDNot Available
    SuperScent IDNot Available
    Wikipedia IDNot Available
    Phenol-Explorer Metabolite IDNot Available
    Duplicate IDSNot Available
    Old DFC IDSNot Available
    Associated Foods
    FoodContent Range AverageReference
    FoodReference
    Biological Effects and Interactions
    Health Effects / BioactivitiesNot Available
    EnzymesNot Available
    PathwaysNot Available
    MetabolismNot Available
    BiosynthesisNot Available
    Organoleptic Properties
    FlavoursNot Available
    Files
    MSDSNot Available
    References
    Synthesis ReferenceNot Available
    General ReferenceNot Available
    Content Reference