Record Information
Version1.0
Creation date2015-12-15 12:39:20 UTC
Update date2017-01-17 09:09:54 UTC
FoodComEx IDPC001006
FoodDB RecordNot Available
Chemical Information
NameVanillic acid 4-sulfate
DescriptionA polyphenol metabolite detected in biological fluids [PhenolExplorer]
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Chemical FormulaNot Available
IUPAC nameNot Available
InChI IdentifierInChI=1S/C8H8O7S/c1-14-7-4-5(8(9)10)2-3-6(7)15-16(11,12)13/h2-4H,1H3,(H,9,10)(H,11,12,13)
InChI KeyTXRKUXPAEPOCIX-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(OS(O)(=O)=O)C=CC(=C1)C(O)=O
Average Molecular Weight248.21
Monoisotopic Molecular Weight247.9990733
Chemical Taxonomy
Description belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentM-methoxybenzoic acids and derivatives
Alternative Parents
Substituents
  • Phenylsulfate
  • M-methoxybenzoic acid or derivatives
  • Arylsulfate
  • Benzoic acid
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Benzoyl
  • 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
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 Time2 weeks
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