Calculated volatilities for all metabolites and their related genomes in the KEGG database

Volatility describes the tendency for a compound to partition into the gas phase and volatile metabolites facilitate unique biological interactions which have an influence on Earth's atmospheric physics and chemistry. Estimating which metabolites may be volatile is difficult, especially for those which do not have measured vapor pressures. Volcalc is a newly developed vapor pressure estimation tool which utilizes the SIMPOL.1 method, allowing users to rapidly identify plausible volatile metabolites within the Kyoto Encyclopedia for Genes and Genomes (KEGG) database. Here, we estimate the volatiles of all KEGG metabolites and associate them with KEGG reactions, enzymes, orthologs (KOs) and whole genomes within the KEGG database. This information may be used to identify which genes or species may be linked to particular forms of volatile metabolism, for the purpose hypothesis generation and integration into additional bioinformatics pipelines. This data is listed as a compliment to the publication "Automating methods for estimating metabolite volatility". The column "Paper" indicates whether the listed species is one from the subset analyzed within the data for Figure 3.For inquiries regarding the contents of this dataset, please contact the Corresponding Author listed in the README.txt file. Administrative inquiries (e.g., removal requests, trouble downloading, etc.) can be directed to [e-mail]

波动性描述了化合物分解进入气相的倾向，而挥发性代谢物的存在促进了独特的生物相互作用，这些作用对地球大气物理学和化学产生了影响。预测哪些代谢物可能是挥发性的是一项艰巨的任务，尤其是对于那些未测量蒸汽压的代谢物。Volcalc 是一种新开发的蒸汽压估算工具，它采用 SIMPOL.1 方法，使用户能够快速识别京都基因与基因组百科全书（KEGG）数据库中可能的挥发性代谢物。在此，我们估算所有 KEGG 代谢物的挥发性，并将它们与 KEGG 反应、酶、同源（KOs）和整个基因组相关联，这些信息可用于识别与特定挥发性代谢形式相关的基因或物种，以用于假设生成和整合到额外的生物信息学流程中。这些数据作为对出版物《自动化估算代谢物波动性方法》的补充。'论文'列表明所列物种是否为数据中图 3 所分析的子集之一。关于数据集内容的查询，请联系 README.txt 文件中列出的通讯作者。行政查询（例如，移除请求、下载问题等）可发送至 [e-mail]。