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Cymbopogon  species are widely distributed worldwide and known for their high essential oil content with potential commercial and medicinal benefits justifying for their inclusion in food and cosmetics. Most species received scant characterization regarding their full complement of bioactive constituents necessary to explain their medicinal activities. In this study, the metabolite profiles of 5  Cymbopogon  species,  C .  citratus ,  C .  flexuosus ,  C .  procerus ,  C .  martini , and  C .  nardus , were characterized via NMR-based metabolomics. The results of 13 shoot accessions revealed the identification and quantification of 23 primary and secondary metabolites belonging to various compound classes. Multivariate analyses were used for species classification, though found not successful in discrimination based on geographical origin. Nevertheless,  C .  citratus  was found particularly enriched in neral, geranial, ( E )-aconitic acid, isoorientin, and caffeic acid as the major characterizing metabolites compared to other species, while an unknown apigenin derivative appeared to discriminate  C .  martini . The high essential oil and phenolic content in  C .  citratus  emphasizes its strong antioxidant activity, whereas ( E )-aconitic acid accounts for its traditional use as insecticide. This study affords the first insight into metabolite compositional differences among  Cymbopogon  species. Moreover, antimicrobial, insecticidal, antidiabetic, and antioxidant compounds were identified that can be utilized as biomarkers for species authentication.

NMR Metabolome-Based Classification of Cymbopogon Species: a Prospect for Phyto-equivalency of its Different Accessions Using Chemometric Tools