Pyruvylation is one of the immunochemically relevant modifications of O-antigens in bacterial and fungal cells. Therefore, fast and relatively simple analytical methods for identifying this modification are highly demanded. 13C NMR spectroscopy is the best candidate for this purpose, but its successful application requires the use of reference structures and reliable databases. In this work, we collected available data on the impact of pyruvylation on 13C chemical shifts of monosaccharides in natural glycans from the Carbohydrate Structure Database (CSDB) and analyzed them to reveal characteristic patterns of effects that can be further employed for detection and localization of pyruvate residues in carbohydrate structures. The obtained dataset was set as a reference for the statistical chemical shift prediction algorithm built in CSDB for the purpose of eliminating simulation errors originating from irrelevant reference selection due to the lack of data.
Toukach et al. (Mon,) studied this question.