Automatic Generation of Synthetic Routes from Carbohydrates

Toshiyuki NONAKAa*, Kiyohiko TAJIMAb, Hideo HATTORIb and Kunio ARAIc

aGraduate School of Engineering, Tohoku University
6-6-07 Aza-Aoba, Aramaki, Aobaku, Sendai, Miyagi 980-8579, Japan
bGenesis Research Institute, Inc.
4-1-35 Noritake-shinmachi, Nishiku, Nagoya, Aichi 451-0051, Japan
cGraduate School of Environmental Studies, Tohoku University
6-6-07 Aza-Aoba, Aramaki, Aobaku, Sendai, Miyagi 980-8579, Japan

(Received: December 6, 2004; Accepted for publication: November 17, 2005; Published on Web: March 30, 2006)

Biomass is an important resource that has been focused on as one of the alternatives for petroleum. For the realization of the sustainable society, development of chemical processes using biomass resources as chemical materials is expected.
The methodology of the automatic generation of synthetic routes to a given target compound from carbohydrates(monosaccharides) is described.
Each monosaccaride or its hydrate is converted into various compounds by dehydration, dehydrogenation or hydrogenation. The compounds are converted into tautomers(same molecular formula) by steps of tautomerization. Each tautomer is converted into carbocycles with the same formula by cyclization.
The above-mentioned operation is repeated until the molecular formula of compounds sets is in agreement with that of the target compound. The synthetic routes from monosaccarides to the target compound are detected by exploration and matching operation on a Linux computer using our Pascal program.

Keywords: Biomass refinery, Biomass utilization, Carbohydrates, Synthetic routes, Automatic generation


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