Record Information
Version1.0
Creation date2017-01-17 15:33:10 UTC
Update date2017-01-17 15:33:10 UTC
FoodComEx IDPC001046
FoodDB RecordNot Available
Chemical Information
Name(Epi)catechin-4′-O-sulfate
Description(Epi)catechin in the human intestinal tract is largely metabolized and distributed as conjugated derivatives. (Epi)catechin-4′-O-sulfate is one of the main metabolites.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Chemical FormulaC15H14O9S
IUPAC name{2-hydroxy-4-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]phenyl}oxidanesulfonic acid
InChI IdentifierInChI=1S/C15H14O9S/c16-8-4-10(17)9-6-12(19)15(23-14(9)5-8)7-1-2-13(11(18)3-7)24-25(20,21)22/h1-5,12,15-19H,6H2,(H,20,21,22)/t12-,15-/m1/s1
InChI KeyYKRWCINYMPRAIG-IUODEOHRSA-N
Isomeric SMILESO[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC=C(OS(O)(=O)=O)C(O)=C1
Average Molecular Weight370.33
Monoisotopic Molecular Weight370.035853205
Chemical Taxonomy
ClassFlavonoid
FamilyFlavan-3-ol
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 ReferenceGonzalez-Manzano S , Gonzalez-Paramas A, Santos-Buelga C.; Dueñas, M. Preparation and Characterization of Catechin Sulfates, Glucuronides, and Methylethers with Metabolic Interest. Journal of Agricultural and Food Chemistry. 2009, 57, 1231-1238
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, in mg
Delivery TimeNot Available
Storage Formsolid
Storage ConditionsRT
StabilityNot Available
Purity>90%
Spectra
Spectral Data Upon Request1D NMR, 2D NMR, LC-MS, LC-MS/MS, UV
Provider Information
Contact NameContact InstitutionContact Email
Celestino Santos-BuelgaUniversidad de Salamanca, Area de Nutrición y Bromatología, Facultad de Farmacia - Campus Miguel de Unamuno, Salamanca, ES, 37007csb@usal.es