Taxonomic group: bacteria / Proteobacteria
(Phylum: Proteobacteria)
Associated disease: infection due to Escherichia coli [ICD11:
XN6P4 
]
NCBI PubMed ID: 35247641Publication DOI: 10.1016/j.carres.2022.108528Journal NLM ID: 0043535Publisher: Elsevier
Correspondence: G. Widmalm <goran.widmalm
su.se>
Institutions: Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, Stockholm, Sweden, Departamento de Química del Litoral, CENUR Litoral Norte (ref. acad´emica Facultad de Química), Universidad de la República, Paysandú, C.P. 60000, Uruguay
Carbohydrate structure can be elucidated or confirmed by using NMR spectroscopy as the prime technique. Prediction of 1H and 13C NMR chemical shifts by computational approaches makes this assignment process more efficient and the program CASPER can perform this task rapidly. It does so by relying on chemical shift data of mono-, di-, and trisaccharides. In order to improve accuracy and quality of these predictions we have assigned 1H and 13C NMR chemical shifts of 30 monosaccharides, 17 disaccharides, 10 trisaccharides and one tetrasaccharide; in total 58 compounds. Due to different rotamers, ring forms, α- and β-anomeric forms and pD conditions this resulted in 74 1H and 13C NMR chemical shift data sets, all of which were refined using total line-shape analysis for the 1H resonances in order to obtain accurate chemical shifts. Subsequent NMR chemical shift predictions for three sialic acid-containing oligosaccharides, viz., GD1a, a disialyl-LNnT hexasaccharide and a polysialic acid-lactose decasaccharide, and NMR-based structural elucidations of two O-antigen polysaccharides from E. coli O174 were performed by the CASPER program (http://www.casper.organ.su.se/casper/) resulting in very good to excellent agreement between experimental and predicted data thereby demonstrating its utility for carbohydrate compounds that have been chemically or enzymatically synthesized, structurally modified or isolated from nature.
NMR, oligosaccharide, polysaccharide, glycan, CASPER, chemical shift prediction, automation
Structure type: polymer biological repeating unit
Location inside paper: Fig. 8, E. coli O174ab
Compound class: O-polysaccharide, O-antigen
Contained glycoepitopes: IEDB_115136,IEDB_130648,IEDB_134627,IEDB_135813,IEDB_136044,IEDB_137340,IEDB_137472,IEDB_137473,IEDB_140630,IEDB_141794,IEDB_141807,IEDB_147450,IEDB_151531,IEDB_190606,IEDB_423153,SB_165,SB_166,SB_187,SB_195,SB_23,SB_24,SB_7,SB_8,SB_88
Methods: 13C NMR, 1H NMR, NMR-2D, sugar analysis, computer analysis with CASPER, CarbBuilder
Related record ID(s): 20939
NCBI Taxonomy refs (TaxIDs): 562Reference(s) to other database(s): GTC:G25286AF
Show glycosyltransferases
There is only one chemically distinct structure:
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