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Updated: May 13, 2026
Untargeted Metabolomics from Biological Sources Using Ultraperformance Liquid Chromatography-High Resolution Mass Spectrometry (UPLC-HRMS)
Published on: May 20, 2013
Structural similarity analysis and AI-predicted binding mode of bitter flavonoids in pomelo (Citrus maxima) using
Han Wang1, Lu Peng1, Runan Zhao2
1College of Biosystems Engineering and Food Science, National-Local Joint Engineering Research Center of Intelligent Food Technology and Equipment, Zhejiang Key Laboratory of Agro-food Resources and High-value Utilization, Fuli Institute of Food Science, Zhejiang University, Hangzhou 310058, China; Future Food Laboratory, Innovation Center of Yangtze River Delta at Zhejiang University, Zhejiang Engineering Research Center of Flexible Intelligent Manufacturing for Food, Key Laboratory of Synthesis and Application of Functional Structured Lipids of Zhejiang Province, Jiashan 314100, China.
Abstract:
The bitterness of pomelo is primarily attributed to flavonoids, which significantly impacts consumer acceptance. However, the molecular basis by which specific structural features of flavonoids interact with bitter taste receptors remains unclear. This study combined UHPLC-Orbitrap-MS, electronic tongue, and in silico prediction to analyze flavonoids in eight pomelo cultivars. A total of 35 flavonoids were identified, among which 25 were classified as potentially bitter. The key findings revealed that the neohesperidosyl group and the 4'/5'-hydroxyls groups on the B-ring are crucial for bitterness, while methoxylation mitigates bitterness. Analysis of the flavonoid-TAS2R14 complex showed that a key hydrogen bond between the B-ring hydroxyl group and the SER65 residue governs bitterness intensity. These findings elucidate how flavonoid structures modulate bitter receptor interactions, providing important theoretical foundations for flavor-guided breeding and the development of natural bitterness modulators.
