A WWW-interface to a program for structure elucidation of oligo- and polysaccharides using NMR data, casper, is presented. The interface and the underlying program have been extensively tested using published data and it was able to simulate (13)C NMR spectra of >200 structures with an average error of about 0.3ppm/resonance. When applied to the repeating units of Escherichia coli O-antigens the published structures were found among the five highest ranked structures in 75% of the cases. The average deviation between calculated and experimental (13)C chemical shifts was 0.45ppm. Oligosaccharide spectra were calculated with even better accuracy (0.23ppm/resonance) and the correct structure was ranked 1st or 2nd in all the cases examined. Additional NMR experiments that may be required to distinguish between candidate structures are aided by the assignments provided by the program. This computational approach is also suitable for use in structural confirmation of chemically or enzymatically synthesized oligosaccharides. The program is found at

database, NMR prediction, Computer aided structure elucidation (CASE), Glycomics

13C NMR data:
Linkage	Residue	C1	C2	C3	C4	C5	C6
1,4	bDGlcp	103.30	74.00	76.60	70.60	76.90	61.80
1	bDGlcp	103.90	73.60	75.30	79.70	75.80	61.20
	Me	58.30


1H NMR data:
missing...

There is only one chemically distinct structure:

SVGMWSMILES3D molIonize

 

CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

356.324 g/mol (C₁₃H₂₄O₁₁)