The Evolving Bileome: A Pan-Repository Landscape of Expanded Bile Acid and Related Steroidal Signatures
- 1Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, CA, USA
Abstract
Bile acids and related steroidal metabolites are among the most studied biomolecules, yet recent work has revealed far greater structural diversity than previously recognized, much of it shaped by the microbiome. We previously introduced a repository-scale bile acid MS/MS library built from queries targeting C24 bile acid fragmentation, limited to Orbitrap Q Exactive datasets within GNPS/MassIVE. Here we announce a major expansion of this library: a bile acid and steroidal MS/MS spectral library assembled across three major metabolomics repositories, now capturing C23, C24 (including alkamine), C26 (C-C bonded aceto derivatives), and C27 bile acids, as well as C28 bile alcohols. The expanded libraries comprise 640,141 unique MS/MS spectra, of which 120,293 (18.8%) match 2,529 reference spectra, leaving most of this steroidal chemical space structurally unassigned. Linked to harmonized pan-repository metadata, the library provides a starting point for classifying MS/MS spectra as likely bile acids or related steroids, with two example analyses illustrated here. This resource allows researchers to flag candidate bile acid and steroidal signatures in their own data for further characterization.
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BibTeX
@misc{mannochiorusso2026evolving,
title = {{The Evolving Bileome: A Pan-Repository Landscape of Expanded Bile Acid and Related Steroidal Signatures}},
author = {H. Mannochio-Russo and M. R. Nelson and E. Charria-Giron and L. R. Torres-Ortega and J. Agongo and W. D. Goncalves Nunes and A. Patan and M. Strobel and L. C. David and M. Panitchpakdi and E. C. Gentry and A. M. Caraballo-Rodriguez and J. Zemlin and Z. Kamenik and N. Acebo and Y. A. Montoya Giraldo and A. Bauermeister and M. Wang and J. J. J. van der Hooft and L. R. Hagey and I. Mohanty and P. C. Dorrestein},
howpublished = {bioRxiv},
year = {2026},
month = oct,
doi = {10.64898/2026.10.10.758218},
url = {https://www.biorxiv.org/content/10.64898/2026.10.10.758218v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - The Evolving Bileome: A Pan-Repository Landscape of Expanded Bile Acid and Related Steroidal Signatures
AU - H. Mannochio-Russo
AU - M. R. Nelson
AU - E. Charria-Giron
AU - L. R. Torres-Ortega
AU - J. Agongo
AU - W. D. Goncalves Nunes
AU - A. Patan
AU - M. Strobel
AU - L. C. David
AU - M. Panitchpakdi
AU - E. C. Gentry
AU - A. M. Caraballo-Rodriguez
AU - J. Zemlin
AU - Z. Kamenik
AU - N. Acebo
AU - Y. A. Montoya Giraldo
AU - A. Bauermeister
AU - M. Wang
AU - J. J. J. van der Hooft
AU - L. R. Hagey
AU - I. Mohanty
AU - P. C. Dorrestein
PY - 2026
DA - 2026/10/10
PB - bioRxiv
DO - 10.64898/2026.10.10.758218
UR - https://www.biorxiv.org/content/10.64898/2026.10.10.758218v1
AB - Bile acids and related steroidal metabolites are among the most studied biomolecules, yet recent work has revealed far greater structural diversity than previously recognized, much of it shaped by the microbiome. We previously introduced a repository-scale bile acid MS/MS library built from queries targeting C24 bile acid fragmentation, limited to Orbitrap Q Exactive datasets within GNPS/MassIVE. Here we announce a major expansion of this library: a bile acid and steroidal MS/MS spectral library assembled across three major metabolomics repositories, now capturing C23, C24 (including alkamine), C26 (C-C bonded aceto derivatives), and C27 bile acids, as well as C28 bile alcohols. The expanded libraries comprise 640,141 unique MS/MS spectra, of which 120,293 (18.8%) match 2,529 reference spectra, leaving most of this steroidal chemical space structurally unassigned. Linked to harmonized pan-repository metadata, the library provides a starting point for classifying MS/MS spectra as likely bile acids or related steroids, with two example analyses illustrated here. This resource allows researchers to flag candidate bile acid and steroidal signatures in their own data for further characterization.
ER -