Compound Summary

General Compound Information

1,2,3,4,6-Penttagalloyl-beta-D-glucose

Description
1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having five galloyl groups in the 1-, 2-, 3-, 4- and 6-positions. It is a gallate ester and a galloyl beta-D-glucose. It is a conjugate acid of a 1,2,3,4,6-pentakis-O-galloyl-beta-D-glucose(1-).
Synonyms
Pentagalloylglucose;  14937-32-7;  1,2,3,4,6-penta-O-galloyl-beta-D-glucopyranose;  Pentagalloyl glucose;  1,2,3,4,6-Pentagalloylglucose;
FlavorDB ID
872
PUBCHEM ID
65238
Molecular Weight
940.7
Molecular Formula
C41H32O26
Openeye Can Smiles
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
IUPAC Inchikey
QJYNZEYHSMRWBK-NIKIMHBISA-N
Similarity
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Compound Classification
  • ClassyFire Ontology
Compound Quality
CATEGORY QUALITY THRESHOLD OCCURENCE REFERENCE
taste astringent 1.800e+0 µmol/L whisky details
Compound Toxicity
Toxicity and Food Additive Safety of this compound is not available!
Receptors
Receptor REFERENCE EC50 [µM] Effective Concentration [µM]
TAS2R5 details 8.50 3.00
TAS2R39 details 6.60 3.00
Consensus Spectra
Spectrum Type Spectrum View Description Polarity
Experimental LCMS view LCMS_Positive positive
Experimental LCMS view LCMS_Negative negative