Record Information
Creation date2016-01-06 21:31:11 UTC
Update date2017-01-17 09:24:17 UTC
FoodComEx IDPC001016
FoodDB RecordNot Available
Chemical Information
NameCaffeic acid 3-sulfate
DescriptionPolyphenol metabolite
CAS NumberNot Available
Chemical FormulaNot Available
IUPAC nameNot Available
InChI IdentifierInChI=1S/C9H8O7S/c10-7-3-1-6(2-4-9(11)12)5-8(7)16-17(13,14)15/h1-5,10H,(H,11,12)(H,13,14,15)/b4-2+
Isomeric SMILES[H]\C(=C(\[H])C1=CC(OS(O)(=O)=O)=C(O)C=C1)C(O)=O
Average Molecular Weight260.221
Monoisotopic Molecular Weight259.9990733
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxycinnamic acids. Hydroxycinnamic acids are compounds containing an cinnamic acid where the benzene ring is hydroxylated.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamic acids and derivatives
Sub ClassHydroxycinnamic acids and derivatives
Direct ParentHydroxycinnamic acids
Alternative Parents
  • Cinnamic acid
  • Coumaric acid or derivatives
  • Hydroxycinnamic acid
  • Phenylsulfate
  • Arylsulfate
  • Phenoxy compound
  • Styrene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Sulfuric acid ester
  • Sulfate-ester
  • Sulfuric acid monoester
  • Organic sulfuric acid or derivatives
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • 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,