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July 21-25, 2018
Hilton Lexington/Downtown, Lexington, KY, USA

Related Materials

Related presentations, posters, and scientific talks from this event have been posted here for your reference. Please click the associated link to download.

Targeted Dereplication of Microbial Natural Products by High-Resolution MS and Predicted LC Retention Time, M. McKee, ACD/Labs

Workshop Schedule

SATURDAY, JULY 21st, 2:00–5:00 PM
One Carbon Based Unit's / Computer’s Approach to Structure Elucidation

Is it an art or pure science in elucidating a chemical structure from a compliment of NMR and MS data? If you ask 5 natural product chemists about their approach to structure elucidation, you may get 5 similar yet different answers. What experimental NMR data do you have? Are they clean spectra? Do you see all correlations? Do you have an accurate mass? All of these questions are what, potentially bias your approach. Has this structure been determined from other group members? Do you have a computer searchable structure database? How can computer algorithms help you in the process? These are the questions that will be explored in this half day workshop, along with a presentation by an academic natural product research group, illustrating how computer software can help in the structure elucidation process (led by Mark O'Neil-Johnson, Sequoia Sciences, Inc and Arvin Moser, ACD/Labs).

Poster Schedule

Targeted Dereplication of Microbial Natural Products by High-Resolution MS and Predicted LC Retention Time
Mary McKee, ACD/Labs
Location: Magnolia Room
Poster #: P-228

Abstract: A new strategy for identification of known compounds in Streptomyces was developed via combined screening of two natural product databases. StrepDB contains LCMS data for 5555 natural products, and was screened using a high-throughput processing algorithm that rapidly identifies known compounds using HRMS data and predicted LC retention times. MbcDB contains structures and analytical data for 665 natural products and was generated using the ACD/Spectrus DB Platform. StrepDB was used to screen a mutant Streptomyces albus extract, which led to the identification of two new compounds, legonmaleimides A and B. Their proposed structures were then confirmed by computer-assisted structure elucidation methods using ACD/Structure Elucidator Suite. This strategy suggests an extract dereplication pipeline approach that can be applied to natural product discovery.