Rhizoclip

Pseudomonas CLiPs are ubiquitous specialized metabolites, impacting the producer's lifestyle and interactions with the (a)biotic environment. Consequently, they generate interest for agricultural and clinical applications. Establishing structure-activity relationships as a premise to their development is hindered because full structural characterization including stereochemical information requires labor-intensive analyses, without guarantee for success. Moreover, increasing use of superficial comparison with previously characterized CLiPs introduces or propagates erroneous attributions, clouding further scientific progress. We provide a generally applicable characterization methodology based on matching NMR spectral fingerprints of newly isolated CLiPs to natural and synthetic reference compounds with (un)known stereochemistry. In addition, NMR fingerprinting is shown to provide a suitable basis for structural dereplication. A publicly available reference compound repository promises to facilitate participation of the lipopeptide research community in structural assessment and dereplication of newly isolated CLiPs, which should also support further developments in genome mining for novel CLiPs.假单胞菌CLiPs（Pseudomonas CLiPs）是一类广泛分布的特殊代谢产物，可影响其产生菌的生活方式以及与生物、非生物环境的相互作用，因此在农业与临床应用领域均具备重要的研究与应用价值。若要建立构效关系作为其开发应用的前提，目前仍面临显著阻碍：完整的结构表征（包含立体化学信息）需要开展耗时耗力的分析流程，且无法确保成功。此外，当前日益增多的针对已表征CLiPs的浅层比对做法，会引入乃至传播错误的结构归属，进一步制约科学研究的推进。本研究提出了一种通用的表征方法，该方法通过将新分离得到的CLiPs的核磁共振（Nuclear Magnetic Resonance, NMR）谱指纹与具备已知或未知立体化学信息的天然及合成对照化合物进行匹配。此外，研究证实核磁共振指纹分析可作为结构去重（structural dereplication）的可靠基础。一个可公开获取的对照化合物数据库，有望助力脂肽研究领域的科研群体参与到新分离CLiPs的结构鉴定与结构去重工作中，同时也将为新型CLiPs的基因组挖掘研究提供进一步支持。

搜集汇总

背景与挑战

背景概述

该数据集专注于提供一种基于NMR指纹图谱的通用方法，用于表征新分离的Pseudomonas环脂肽（CLiPs）的结构与立体化学信息，并支持结构去重复。它旨在建立一个公共参考化合物库，以促进脂肽研究社区对新CLiPs的结构评估和去重复工作。