Record Information
Version1.0
Creation date2016-01-06 21:16:29 UTC
Update date2017-01-17 09:21:18 UTC
FoodComEx IDPC001012
FoodDB RecordFDB031317
Chemical Information
Name4-Methyl-catechol-2-O-sulphate
DescriptionPolyphenol metabolite
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Chemical FormulaC7H8O5S
IUPAC name(2-hydroxy-5-methylphenyl)oxidanesulfonic acid
InChI IdentifierInChI=1S/C7H8O5S/c1-5-2-3-6(8)7(4-5)12-13(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI KeyCMEBXVIUEVCAFK-UHFFFAOYSA-N
Isomeric SMILESCC1=CC(OS(O)(=O)=O)=C(O)C=C1
Average Molecular Weight204.2
Monoisotopic Molecular Weight204.009244532
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
  • P-cresol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Monocyclic benzene moiety
  • Benzenoid
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
PropertyValueReference
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
FoodReference
Production Data
Production Methodchemical synthesis
Production Method ReferenceNot Available
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, in g
Delivery TimeNot Available
Storage Formpowder
Storage ConditionsNot Available
StabilityNot Available
Purity>95%
Spectra
Spectral Data Upon Request2D NMR, 1H NMR, 13C NMR
Provider Information
Contact NameContact InstitutionContact Email
Claudia SantosInstituto de Tecnologia Quimica e Biologica Antonio Xavier-Universidade Nova de Lisboa, Molecular Nutrition and Health Lab, Av. da República, Oeiras, PT, 2780-157 csantos@itqb.unl.pt
Rita VenturaUniversidade Nova de Lisboa, Instituto de Tecnologia Quimica e Biologica Antonio Xavier, Avenida da República, Estação Agronómica Nacional, Oeiras, PT, 2780-15rventura@itqb.unl.pt