Showing metabocard for Methylgallic acid-O-sulphate (BMDB0096199)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:02:49 UTC
Update Date2020-04-22 18:56:41 UTC
BMDB IDBMDB0096199
Secondary Accession Numbers
  • BMDB96199
Metabolite Identification
Common NameMethylgallic acid-O-sulphate
DescriptionMethylgallic acid-O-sulphate, also known as methylgallate-O-sulfate or methylgallic acid-O-sulfuric acid, 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. Methylgallic acid-O-sulphate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Methylgallate-O-sulfateGenerator
Methylgallate-O-sulphateGenerator
Methylgallic acid-O-sulfuric acidGenerator
Methylgallic acid-O-sulphuric acidGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulfonateGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonateGenerator
(3,4,5-Trihydroxy-2-methylbenzoyloxy)sulphonic acidGenerator
Chemical FormulaC8H8O8S
Average Molecular Weight264.209
Monoisotopic Molecular Weight263.993987922
IUPAC Name(3,4,5-trihydroxy-2-methylbenzoyloxy)sulfonic acid
Traditional Name3,4,5-trihydroxy-2-methylbenzoyloxysulfonic acid
CAS Registry NumberNot Available
SMILES
CC1=C(C=C(O)C(O)=C1O)C(=O)OS(O)(=O)=O
InChI Identifier
InChI=1S/C8H8O8S/c1-3-4(8(12)16-17(13,14)15)2-5(9)7(11)6(3)10/h2,9-11H,1H3,(H,13,14,15)
InChI KeyXRHMVNYIWRBFDB-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Benzenetriol
  • Pyrogallol derivative
  • Benzoyl
  • M-cresol
  • O-cresol
  • P-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Sulfuric acid ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Polyol
  • Carboxylic acid derivative
  • Organic salt
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.33ALOGPS
logP0.96ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)-2.6ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.58 m³·mol⁻¹ChemAxon
Polarizability21.65 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0060005
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 Compound124202112
PDB IDNot Available
ChEBI ID89624
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available