Small molecules putative structure elucidation in endemic Colombian fruits: CFM-ID approach

Abstract

ABSTRACT The main goal of any structural elucidation process is to achieve the highest level of confidence possible. This is usually attained using identical standards that can confirm the unequivocal structure of a metabolite. Nevertheless, the use of standards is not always possible given the great structural diversity among bioactive compounds. To overcome this problem, informatics tools can be used, such as the open source “CFM-ID” for structure elucidation, along with a meticulous mass fragmentation analysis as an initial step for putative identification. Herein, the “CFM-ID” tool was used on three Colombian fruits especially rich in phenolic compounds: Bactris gasipaes, Borojoa patinoi, and Myrciaria dubia. Thus, we obtained the characterization of new metabolites. To complete this picture, the bioactive content was measured using in-vitro assays (antioxidant, anti-inflammatory, and neuroprotective) with promising results, and was eventually related to the twenty-six new compounds reported here for the first time.