Emily C Gentry, Stephanie L Collins, Morgan Panitchpakdi, Pedro Belda-Ferre, Allison K Stewart, Marvic Carrillo Terrazas, Hsueh-Han Lu, Simone Zuffa, Tingting Yan, Julian Avila-Pacheco, Damian R Plichta, Allegra T Aron, Mingxun Wang, Alan K Jarmusch, Fuhua Hao, Mashette Syrkin-Nikolau, Hera Vlamakis, Ashwin N Ananthakrishnan, Brigid Boland, Amy Hemperly, Niels Vande Casteele, Frank J Gonzalez, Clary B Clish, Ramnik J Xavier, Hiutung Chu, Erin S Baker, Andrew D Patterson, Rob Knight, Dionicio Siegel, Pieter C Dorrestein
Determining structure and phenotypic context of molecules detected in untargeted metabolomics experiments remains challenging. Here, we present reverse metabolomics as a discovery strategy, where MS/MS spectra are acquired from newly synthesized compounds and searched for in public metabolomics data to uncover phenotypic associations. To demonstrate the concept, we broadly synthesized and explored multiple classes of metabolites in humans - N-acyl amides, fatty acid esters of hydroxy fatty acids, bile acid esters and conjugated bile acids...
December 5, 2023: Nature