Record Information
Creation date2016-01-06 21:35:33 UTC
Update date2017-01-17 09:25:28 UTC
FoodComEx IDPC001018
FoodDB RecordFDB031322
Chemical Information
NameProtocatechuic acid 3-O-sulphate
DescriptionPolyphenol metabolite
CAS NumberNot Available
Chemical FormulaC7H6O7S
IUPAC name4-hydroxy-3-(sulfooxy)benzoic acid
InChI IdentifierInChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
Isomeric SMILESOC(=O)C1=CC(OS(O)(=O)=O)=C(O)C=C1
Average Molecular Weight234.18
Monoisotopic Molecular Weight233.983423707
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
  • Phenylsulfate
  • Hydroxybenzoic acid
  • Benzoic acid or derivatives
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Carboxylic acid
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Experimental logPNot Available
Experimental Water SolubilityNot Available
Melting PointNot Available
Foods of Origin
FoodContent Range AverageReference
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
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
Rita VenturaUniversidade Nova de Lisboa, Instituto de Tecnologia Quimica e Biologica Antonio Xavier, Avenida da República, Estação Agronómica Nacional, Oeiras, PT,