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Molecular Modeling of Poly(ethylene Oxide) Model Cofactors; 1,3,6-tri-O-galloyl-beta- D-Glucose and Corilagin

Molecular Modeling of Poly(ethylene Oxide) Model Cofactors; 1,3,6-tri-O-galloyl-beta- D-Glucose and Corilagin

Roger Gaudreault, Theo G M van de ven, Michael A Whitehead

J Mol Model. 2002 Mar;8(3):73-80.

PMID: 12111394

Abstract:

The most stable structures of two poly(ethylene oxide) (PEO) model cofactors, beta-1-O-galloyl-3,6-( R)-hexahydroxydiphenoyl- d-glucose (corilagin) and 1,3,6-tri-O-galloyl-beta- d-glucose (TGG), are calculated using molecular modeling and PM3 semiempirical molecular orbital theories. The theoretical PM3 structures agree with interpreted structures from experimental NMR; the glucopyranose ring of corilagin has a boat and TGG a chair conformation, for which the heats of formation, torsion angles, distances, van der Waals surface, and the infrared spectra are calculated.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP18483175	1,3,6-Tri-O-galloyl-β-D-glucose		18483-17-5	Price

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