Hi everybody! I could really use a list of endogenous human metabolites with traits (most interested in hydrophobicity, charge and Mw). Does anybody know if this exits?
I want to use it to attempt to make some rational planning for designing/predicting behavior on a RPLC column using MS detection.
@Steven
Public-sector data: In 2013, the US National Institutes of Standards and Technology (NIST) published a metabolic profile (LC-MS, GC-MS, NMR, etc.) of a standard reference material for human plasma:
http://pubs.acs.org/doi/abs/10.1021/ac402503m
Although the article is not open-access, the featured data and analysis programs (with usage instructions) are freely available at these US Government websites. (Your institution may have a subscription to the above journal. If not, then the corresponding authors may be willing to provide you a copy of their article.)
http://peptide.nist.gov/
http://srmd.nist.gov/
Private-sector data: I do not know what brand(s) of instrumentation you have, but here is a case study from Agilent describing metabolites in human serum:
http://www.agilent.com/cs/library/slidepresentation/Public/Agilent_Metabolomics_Serum_Case_Study.pdf
Also in 2013, Shimadzu and AstraZeneca published a global metabolic profile of human colorectal xenografts in mice using HPLC-MS/MS. Although this model is not entirely human, it is prevalent in preclinical research. (Again, not open-access but perhaps obtainable by institutional subscription or outreach to corresponding authors.)
http://pubs.acs.org/doi/abs/10.1021/pr400260h
Hope this information helps. As you know, metabolic profiling is often optimized for a specific primary entity, e.g., pharmaceutical, pesticide, etc. Consequently, different methods may not share identical LODs and LOQs for identical endogenous metabolites.
@Steven
Almost forgot to mention this...
More public-sector data: Human serum metabolome database (supported by the Canadian Institutes of Health Research). Very comprehensive, including associations of analytical data with characterized diseases. Fortunately, the instructive PLoS article is open-access. Again, hope this helps.
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3040193/
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