Classification of Flavonoid Metabolomes via Data Mining and Quantification of Hydroxyl NMR Signals.

ABSTRACT: Utilizing the distinct HMBC cross-peak patterns of lower-field range (LFR; 11.80-14.20 ppm) hydroxyl singlets, presented NMR methodology characterizes flavonoid metabolomes both qualitatively and quantitatively. It enables simultaneous classification of the structural types of 5-OH flavonoids and biogenetically related 2'-OH chalcones, as well as quantification of individual metabolites from ¹H NMR spectra, even in complex mixtures. Initially, metabolite-specific LFR 1D ¹H and 2D HMBC patterns were established via literature mining and experimental data interpretation, demonstrating that LFR HMBC patterns encode the different structural types of 5-OH flavonoids/2'-OH chalcones. Taking advantage of the simplistic multiplicity of the H,H-uncoupled L

SUBMITTER: Yu Y 

PROVIDER: S-EPMC7442116 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature