Metabolite database

METLIN Metabolite Database (http //metlin.scripps.edu), a repository for mass spectral metabolite data. Each metabolite has a link to the Kyoto Encyclopedia of Genes and Genomes. 

TABLE 6.11 Buspirone metabolite database of structures identified with LC/MS and LC/MS/MS with a standard method... 

The identification of the lipids is a very challenging task. The lack of comprehensive mass spectral libraries often limits the identification of compounds in LC-MS and shotgun methods. Some spectral libraries are available, such as the Human Metabolome Database (http /www.hmdb.ca), the METLIN Metabolite Database (http /metlin.scripps.edu) (24), and the MassBank (http /www. massbank.jp) (25). However, construction of universal spectral databases for API-MS is challenging due to the poor reproducibility and high interinstru-ment variability of fragmentation patterns. 

QikPro MDL Metabolite Database, Toxicity Database GastroPlus QMPRchitect, Schrodinger MDL Simulation Plus, Inc. Simulation Plus, Inc. 216 175 229 229 http //www.schrodinger.com/ http //www.mdli.com http //www.simulations-plus.com/ http //www.simulations-plus.com/... 

Finally, we will identify the structure of enriched ions by using accurate mass (obtained during our standard MS experiments) and searching metabolite databases, such as METLIN [75], PubChem [76], or the lipid MAPS [77] for... 

Recent advances in automated metabolite annotation from either NMR or MS datasets, and the establishment of open source, extensive and well curated metabolite databases are helping to harness the power of untargeted metabonomics and increase the value to the wider scientific community. 

Despite substantial gains in popularity of FUCR-MS for plant metabolic profiling this anal5dical method is still far fi"om being established as routine technique and public resources, such as the KNApSAcK metabolite database with accurate metabolite masses will require substantial input from the metabolomics community in the future (22,573 metabolite entries, updated 2008/06/20 http //kanaya.naist.jp/ KNApSAcK/). 

METLIN [10, 11] is a metabolomics database, which is a repository of metabolite information as well as tandem MS data. The METLIN database was developed and is maintained by Dr Siuzdak laboratory at The Scripps Research Institute. The METLIN metabolite database is available to the public online (http //metlin.scripps.edu) for metabolite searches. 

The METLIN metabolite database is implemented using the open-source software tool, MySQL. Most compounds are annotated with both a chemical formula and structure. Individual metabolite is linked to outside resources such as the KEGG, Human Metabolome Database (HMDB), and the respective PubChem database entries through the included numbers of KEGG, HMDB, and Chemical Abstract Service (CAS), respectively. This kind of linkage makes it easy for the researchers to find further references and inquiries about the metabolite. 

The identification of metabolites is based on the characteristic El fragmentation patterns as well as on retention time (RT). The mass spectrum identification is facilitated by searching large data bases with NIST, Wiley or dedicated collections of mass spectra like the Fiehn metabolite spectrum library, or already available in-house metabolite databases, which are linked seamlessly into the search procedure. 

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