Record Information
Version1.0
Creation date2016-01-06 20:32:39 UTC
Update date2018-01-25 19:56:14 UTC
Primary IDFDB031314
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-O-Methylgallic acid 3-O-sulphate
Description4-Methylgallic acid 3-sulfate, also known as 4-O-methylgallate 3-O-sulphate, belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. Based on a literature review very few articles have been published on 4-Methylgallic acid 3-sulfate.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
4-Methylgallate 3-sulphateGenerator
4-Methylgallic acid 3-sulfuric acidGenerator
4-Methylgallic acid 3-sulphuric acidGenerator
4-O-Methylgallate 3-O-sulfateHMDB
4-O-Methylgallate 3-O-sulphateHMDB
4-O-Methylgallic acid 3-O-sulfuric acidHMDB
4-O-Methylgallic acid 3-O-sulphuric acidHMDB
4-O-Methylgallic acid-3-sulfateHMDB
3-Hydroxy-4-methoxy-5-(sulfooxy)benzoic acidHMDB
3-Hydroxy-4-methoxybenzoic acid-5-sulfateHMDB
Predicted Properties
PropertyValueSource
Water Solubility4.01 g/LALOGPS
logP-0.53ALOGPS
logP0.39ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.7ChemAxon
pKa (Strongest Basic)-5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area130.36 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.73 m³·mol⁻¹ChemAxon
Polarizability21.9 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O8S
IUPAC name3-hydroxy-4-methoxy-5-(sulfooxy)benzoic acid
InChI IdentifierInChI=1S/C8H8O8S/c1-15-7-5(9)2-4(8(10)11)3-6(7)16-17(12,13)14/h2-3,9H,1H3,(H,10,11)(H,12,13,14)
InChI KeyLMJIEJLSDJBABY-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OS(O)(=O)=O)C=C(C=C1O)C(O)=O
Average Molecular Weight264.2
Monoisotopic Molecular Weight263.993988392
Classification
Description Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentGallic acid and derivatives
Alternative Parents
Substituents
  • Gallic acid or derivatives
  • P-methoxybenzoic acid or derivatives
  • Phenylsulfate
  • Methoxyphenol
  • Arylsulfate
  • Benzoic acid
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Alkyl aryl ether
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Ether
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • 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-MS4-O-Methylgallic acid 3-O-sulphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
    MS/MS
    TypeDescriptionSplash KeyView
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0090000000-1a6b92ce7c09e4943fe2Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-0890000000-d2c845dee70d469fac43Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-9630000000-fcc4a22fcd87cf5f0ddaSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-d5b7f2e1064926b0439fSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02u0-0980000000-c34a21284c7fb518622bSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-015i-2900000000-7753b385097d204487c4Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0090000000-e6c5943c9a289e37876bSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dj-3090000000-c88374065df74220def8Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9310000000-a224477b6019dd6f5e66Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0190000000-4da712a3901c50960b39Spectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-0900000000-61d949f4818f28c109ebSpectrum
    Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014r-6900000000-1d9993b5ed1e6fd526faSpectrum
    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