Reverse metabolomics for the discovery of chemical structures from humans

• Published in: Nature (London) Vol. 626; no. 7998; pp. 419 - 426
• Main Authors: Gentry, Emily C., Collins, Stephanie L., Panitchpakdi, Morgan, Belda-Ferre, Pedro, Stewart, Allison K., Carrillo Terrazas, Marvic, Lu, Hsueh-han, Zuffa, Simone, Yan, Tingting, Avila-Pacheco, Julian, Plichta, Damian R., Aron, Allegra T., Wang, Mingxun, Jarmusch, Alan K., Hao, Fuhua, Syrkin-Nikolau, Mashette, Vlamakis, Hera, Ananthakrishnan, Ashwin N., Boland, Brigid S., Hemperly, Amy, Vande Casteele, Niels, Gonzalez, Frank J., Clish, Clary B., Xavier, Ramnik J., Chu, Hiutung, Baker, Erin S., Patterson, Andrew D., Knight, Rob, Siegel, Dionicio, Dorrestein, Pieter C.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 08.02.2024; Nature Publishing Group
• Subjects: 631/326/2565; 631/45/320; 631/92/605; 631/92/630; 692/699/1503/257; Amides; Amides - chemistry; Amides - metabolism; Amino acids; Animals; Bifidobacterium - metabolism; Bile; Bile acids; Bile Acids and Salts - chemistry; Bile Acids and Salts - metabolism; Biomarkers; CD4 antigen; CD4-Positive T-Lymphocytes - immunology; CD4-Positive T-Lymphocytes - metabolism; Cell culture; Clostridium - metabolism; Cohort Studies; Crohn Disease - metabolism; Crohn's disease; Datasets; Enterococcus - metabolism; Esters; Esters - chemistry; Esters - metabolism; Fatty acids; Fatty Acids - chemistry; Fatty Acids - metabolism; Humanities and Social Sciences; Humans; Inflammatory bowel disease; Inflammatory bowel diseases; Inflammatory Bowel Diseases - metabolism; Mass spectrometry; Mass spectroscopy; Metabolites; Metabolomics; Metabolomics - methods; Metadata; Molecular structure; multidisciplinary; Phenotype; Pregnane X Receptor - metabolism; Repositories; Reproducibility of Results; Science; Science (multidisciplinary); Scientific imaging; Spectra; Synthesis; Tandem Mass Spectrometry

Determining the structure and phenotypic context of molecules detected in untargeted metabolomics experiments remains challenging. Here we present reverse metabolomics as a discovery strategy, whereby tandem mass spectrometry spectra acquired from newly synthesized compounds are searched for in publ...