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...

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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
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author 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
author_facet 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
author_sort Lai, Zijuan
collection PubMed
description 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.
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spelling pubmed-63580222019-02-01 Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics 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 Nat Methods Article 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. 2017-11-27 2018-01 /pmc/articles/PMC6358022/ /pubmed/29176591 http://dx.doi.org/10.1038/nmeth.4512 Text en Users may view, print, copy, and download text and data-mine the content in such documents, for the purposes of academic research, subject always to the full Conditions of use: http://www.nature.com/authors/editorial_policies/license.html#terms
spellingShingle Article
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
Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title_full Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title_fullStr Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title_full_unstemmed Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title_short Identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
title_sort identifying epimetabolites by integrating metabolome databases with mass spectrometry cheminformatics
topic Article
url 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
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