Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
General Papers
Automatic Generation of Synthetic Routes from Carbohydrates
Toshiyuki NONAKAKiyohiko TAJIMAHideo HATTORIKunio ARAI
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2006 Volume 5 Issue 2 Pages 59-74

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Abstract

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.

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© 2006 Society of Computer Chemistry, Japan
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