Record Information
Version1.0
Creation date2017-01-17 12:48:29 UTC
Update date2017-01-17 12:48:29 UTC
FoodComEx IDPC001023
FoodDB RecordNot Available
Chemical Information
Name3-O-beta-D-Glucuronyl-caffeic acid
DescriptionOne of the main circulating metabolites of caffeic acid and its dietary derivatives
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
caffeic acid 3-O-beta-D-glucuronideFoodComEx
Chemical FormulaC15H16O10
IUPAC name(3S,4S,6S)-6-{5-[(1E)-2-carboxyeth-1-en-1-yl]-2-hydroxyphenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI IdentifierInChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12?,13?,15+/m0/s1
InChI KeyBSOMSDFTZKNUHY-GVRDKZKWSA-N
Isomeric SMILESOC1[C@H](OC2=C(O)C=CC(\C=C\C(O)=O)=C2)OC([C@@H](O)[C@@H]1O)C(O)=O
Average Molecular Weight356.283
Monoisotopic Molecular Weight356.074346715
Chemical Taxonomy
ClassHydroxycinnamic acid
FamilyNot 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 ReferenceS. Galland, N. Rakotomanomana, C. Dufour, N. Mora, O. Dangles, Org. Biomol. Chem. 2008, 6, 4253-4260.
Production Method Reference FileNot Available
Quantity AvailableProduction upon request, in g
Delivery TimeNot Available
Storage Formpowder
Storage Conditions-18°C
StabilityHigh
Purity>90%
Spectra
Spectral Data Upon Request1H NMR, 13C NMR
Provider Information
Contact NameContact InstitutionContact Email
Olivier DanglesUniversity of Avignon, Sécurité et Qualité des Produits d'Origine Végétale, Campus JH Fabre 301 rue Baruch de Spinoza, BP 21239, Cedex 9,, Avignon , FR, 84916olivier.dangles@univ-avignon.fr