Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics

Epimetabolites distinct from canonical metabolisms are identified by integrating three cheminformatics tools: BinVestigate, querying the BinBase GC-MS metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a universal software for chromatographic dec...

Descripción completa

Detalles Bibliográficos
Autores principales: Lai, Zijuan, Tsugawa, Hiroshi, Wohlgemuth, Gert, Mehta, Sajjan, Mueller, Matthew, Zheng, Yuxuan, Ogiwara, Atsushi, Meissen, John, Showalter, Megan, Takeuchi, Kohei, Kind, Tobias, Beal, Peter, Arita, Masanori, Fiehn, Oliver
Formato: Online Artículo Texto
Lenguaje:English
Publicado: 2017
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6358022/
https://www.ncbi.nlm.nih.gov/pubmed/29176591
http://dx.doi.org/10.1038/nmeth.4512
Descripción
Sumario:Epimetabolites distinct from canonical metabolisms are identified by integrating three cheminformatics tools: BinVestigate, querying the BinBase GC-MS metabolome database to match unknowns with biological metadata across over 110,000 samples; MS-DIAL 2.0, a universal software for chromatographic deconvolution of high resolution GC- or LC-mass spectrometry; and MS-FINDER 2.0, a structure elucidation program with searching against an enzyme promiscuity library. The discoveries are showcased by N-methyl-alanine, N-methyl-UMP, lyso-monogalactosyl-monopalmitin, and two propofol derivatives.

Ejemplares similares