Synthesis-driven reverse metabolomics reveals 3-hydroxy N-acyl amides as gut microbial molecules.

ABSTRACT: 3-hydroxy N-acyl amides are bioactive lipids with reported anti-obesity and glucose-regulating effects, yet they are rarely detected in untargeted metabolomics studies because they are largely absent from existing spectral reference libraries. To address this gap, we synthesized an MS2 spectral resource comprising 436 structurally diverse 3-hydroxy N-acyl amides, spanning 3- to 18-carbon chains with a wide range of amine headgroups such as ornithine, valine, and dopamine. Using a synthesis-driven reverse metabolomics approach, we found 161,626 spectral matches across 54,744 publicly available files in untargeted metabolomics datasets revealing widespread occurrences in biological samples, including human-derived specimens. Of these molecules detected through MS2 spectral matc

SUBMITTER: Deleray V 

PROVIDER: S-EPMC12803199 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature