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Molecular Modeling of Saccharides, Part I.

Evolution of the Structural Representation of Sucrose

Frieder W. Lichtenthaler, Stefan Immel, and Uwe Kreis

Starch/Stärke 1991, 43, 121-132.

Following a historical account on the establishment of the constitutional formula of sucrose and of its conformational features, the present possibilities for interactive graphics display of its molecular geometry, based on X-ray structural data, are given. In addition, the MOLCAD program-computed contact surface is presented as well as - in a 16 color code ranging from violet to red - the electrostatic potential and, most relevant for structure-sweetness considerations - its hydrophobicity potential profile on the contact surface. Finally, an attempt is made to towards a tentative assessment of the computer-generated distribution of hydrophilic and hydrophobic regions over the surface of the sucrose molecule in terms of the "sweetness triangle" AB-B-X-concept. Also given are the graphic displays for the contact surfaces and the hydrophobicity profiles of leucrose, isomaltulose, and its reduction products α-glucosyl-mannitol and -sorbitol.

Additional Graphics: Sucrose

© Copyright PD Dr. S. Immel