背景:SterculialychnophoraHance的种子,在中国通常被称为庞大海(PDH),在烹饪和传统医学实践中发现了广泛的用途。然而,缺乏对PDH化学成分的全面了解。
目的:本研究提出了一种将生物合成途径分析与基于特征的分子网络(FBMN)集成的策略,旨在全面表征PDH的化学成分。
方法:FBMN图谱揭示了具有结构相似性的潜在化合物,MS/MS片段可以基于库匹配进行注释,可以预测PDH中可能的生物合成途径,通过整合生物合成途径完成FBMN中簇簇化合物的注释。
结果:因此,126个化合物被合理地或明确地鉴定,包括37种酚酸和糖苷,20黄酮和糖苷,12个原花青素,21种生物碱,22脂质,和其他14个。利用信息,40个化合物,包括1种独特的异喹啉生物碱和2种罕见的线性呋喃香豆素,被隔离并确认。
结论:这项研究不仅证明了在复杂的草药混合物中鉴定化合物的高效方法,而且为进一步开发PDH奠定了坚实的基础。
BACKGROUND: The seeds of Sterculia lychnophora Hance, commonly known as Pangdahai (PDH) in Chinese, have found extensive use in both culinary and traditional medicinal practices. However, a comprehensive understanding of the chemical composition of PDH has been lacking.
OBJECTIVE: This study proposes a strategy that integrates
biosynthetic pathway analysis with feature-based molecular networking (FBMN), aiming for a thorough and global characterization of the chemical compositions of PDH.
METHODS: The FBMN map reveals potential compounds with structural similarity, and the MS/MS fragments could be annotated based on library matches, which could predict the plausible
biosynthetic pathways in PDH, accomplishing the annotation of compounds clustered in FBMN by integrating
biosynthetic pathways.
RESULTS: Consequently, 126 compounds were plausibly or unambiguously identified, including 37 phenolic acids and glycosides, 20 flavonoids and glycosides, 12 procyanidins, 21 alkaloids, 22 lipids, and 14 others. Leveraging the information, 40 compounds, including 1 unique isoquinoline alkaloid and 2 rare linear furocoumarins, were isolated and confirmed.
CONCLUSIONS: This study not only demonstrates a highly effective approach for identifying compounds within complex herbal mixtures but also establishes a robust foundation for the further development of PDH.