Automatic generation of synthetic routes from monosaccharides

Toshiyuki Nonaka, Dai Komaba, Kiyohiko Tajima, Hideo Hattori, Kunio Arai

研究成果: Article査読

抄録

Carbohydrates (monosaccharides) are key compounds for downstream chemical processing from biomass resources, but their reaction mechanisms in water are very complicated. A computer programme has been developed to generate and explore synthetic routes to a target compound from the monosaccharides. This article describes the methodology of the automatic generation of synthetic routes. A monosaccaride is converted into various compounds by dehydration, hydration, oxidation, reduction and intramolecular reactions. Each compound is also converted into tautomers by tautomerisations The above-mentioned operation is repeated until the molecular formula of a compound set is in agreement with that of the target. Many synthetic routes to the target from monosaccarides are detected by exploration ana matching operations using a Linux personal computer.

本文言語English
ページ(範囲)58-60
ページ数3
ジャーナルChimica Oggi
25
4
出版ステータスPublished - 2007 7月

ASJC Scopus subject areas

  • 化学 (全般)

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