The structure and conformation of saccharides determined by experiment and simulation


A computer-assisted structural analysis of regular polysaccharides on the basis of 13C-n.m.r. data.

Lipkind GM, Shashkov AS, Knirel YA, Vinogradov EV, Kochetkov NK
Carbohydr Res 175 (1988) 59-75
PubMed 3378242


A computerised approach to the structural analysis of unbranched regular polysaccharides is described, which is based on an evaluation of the 13C-n.m.r. spectra for all possible primary structures within the additive scheme starting from the chemical shifts of the 13C resonances of the constituent monosaccharides and the average values of the glycosylation effects. The analysis reveals a structure (or structures), the evaluated spectrum of which resembles most closely that observed. The approach has been verified by using a series of bacterial polysaccharides of known structure and, in combination with methylation analysis data, for the determination of the presently unknown structures of the O-specific polysaccharides from Salmonella arizonae O59 and O63, and Proteus hauseri O19.