导航结合代谢组的导航
bioRxiv : the preprint server for biology
|February 23, 2026
概括
这项研究利用数十亿种光谱绘制了对联代谢物的广,未被探索的世界. 它揭示了成千上万的新结构,扩大了我们对生物化学多样性和潜在生物活性的理解.
科学领域:
- 生物化学 生物化学
- 代谢学 代谢学 代谢学
- 化学生物学 化学生物学
背景情况:
- 代谢学已经对许多小分子进行了分类,但结合代谢物仍然在很大程度上未被绘制.
- 结合代谢物作为微生物信号,排毒中间体和内源调节剂发挥作用.
研究的目的:
- 在公开的代谢学数据中绘制结合事件并发现新的结合代谢物.
- 建立一个资源,用于结构发现和MS/MS注释的结合代谢产物.
主要方法:
- 使用反向光谱搜索和三角质质量推断从公共存储库中挖掘了132亿个MS/MS光谱.
- 为数以百万计的MS/MS集群生成结构假设,并推断出亚结构对和候选结合体.
主要成果:
- 鉴定了超过217,000个基结构对和340万个候选结合体.
- 预测的结合物包括宿主微生物的共同代谢物,饮食衍生物和药物衍生物种,如药物乙醇胺和类固醇-乙醇胺结合物.
- 在生物样本中使用合成标准验证了55种结合物和27种与保留时间匹配的结合物.
结论:
- 在多个存储库中提供了潜在的结合化学的全面地图.
- 建立了一个有价值的资源来探索结合代谢的范围和多样性.
- 为未来的结构发现和MS/MS注释在代谢学中提供了一个可扩展的框架.
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