Solid-state 13C NMR investigations of the glycosidic linkage in alpha-alpha' trehalose. 1998

P Zhang, and A N Klymachyov, and S Brown, and J G Ellington, and P J Grandinetti
Department of Chemistry, Ohio State University, Columbus 43210-1173, USA.

The sugar trehalose is known to play a central role in the desiccation tolerance of many organisms. Essential to trehalose's role are its glass forming abilities and ability to directly interact with lipid molecules. Detailed information on the structure and dynamics of glassy trehalose and its interactions with lipids, however, have been elusive. We have used solid-state NMR and ab initio quantum mechanical methods (Gaussian 94) in order to characterize the possible molecular conformations of trehalose. Using a simplified structure (2-(tetrahydropyran-2-yloxy) tetrahydropyran) as a model we have calculated the energy and 13C magnetic shielding parameters as a function of the two glycosidic torsion angles. Combining ab initio derived maps and using the 13C lineshape as constraints we were able to construct the torsion angle distribution map for alpha-alpha' trehalose. We believe measurements of 13C isotropic chemical shift and other solid-state NMR tensor parameter distributions in combination with ab initio methods can prove useful in identifying sources of structural disorder in glassy trehalose. By monitoring these structural distributions new information about the membrane surface associative properties of trehalose and other sugars should be accessible.

UI MeSH Term Description Entries
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D009682 Magnetic Resonance Spectroscopy Spectroscopic method of measuring the magnetic moment of elementary particles such as atomic nuclei, protons or electrons. It is employed in clinical applications such as NMR Tomography (MAGNETIC RESONANCE IMAGING). In Vivo NMR Spectroscopy,MR Spectroscopy,Magnetic Resonance,NMR Spectroscopy,NMR Spectroscopy, In Vivo,Nuclear Magnetic Resonance,Spectroscopy, Magnetic Resonance,Spectroscopy, NMR,Spectroscopy, Nuclear Magnetic Resonance,Magnetic Resonance Spectroscopies,Magnetic Resonance, Nuclear,NMR Spectroscopies,Resonance Spectroscopy, Magnetic,Resonance, Magnetic,Resonance, Nuclear Magnetic,Spectroscopies, NMR,Spectroscopy, MR
D002236 Carbohydrate Conformation The characteristic 3-dimensional shape of a carbohydrate. Carbohydrate Linkage,Carbohydrate Conformations,Carbohydrate Linkages,Conformation, Carbohydrate,Conformations, Carbohydrate,Linkage, Carbohydrate,Linkages, Carbohydrate
D002247 Carbon Isotopes Stable carbon atoms that have the same atomic number as the element carbon but differ in atomic weight. C-13 is a stable carbon isotope. Carbon Isotope,Isotope, Carbon,Isotopes, Carbon
D006027 Glycosides Any compound that contains a constituent sugar, in which the hydroxyl group attached to the first carbon is substituted by an alcoholic, phenolic, or other group. They are named specifically for the sugar contained, such as glucoside (glucose), pentoside (pentose), fructoside (fructose), etc. Upon hydrolysis, a sugar and nonsugar component (aglycone) are formed. (From Dorland, 28th ed; From Miall's Dictionary of Chemistry, 5th ed) Glycoside
D014199 Trehalose
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular

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