The challenge of prebiotic chemistry is to trace the syntheses of life’s key building blocks from a handful of primordial substrates. Here we report a forward-synthesis algorithm that generates a full network of prebiotic chemical reactions accessible from these substrates under generally accepted conditions. This network contains both reported and previously unidentified routes to biotic targets, as well as plausible syntheses of abiotic molecules. It also exhibits three forms of nontrivial chemical emergence, as the molecules within the network can act as catalysts of downstream reaction types; form functional chemical systems, including self-regenerating cycles; and produce surfactants relevant to primitive forms of biological compartmentalization. To support these claims, computer-predicted, prebiotic syntheses of several biotic molecules as well as a multistep, self-regenerative cycle of iminodiacetic acid were validated by experiment.

益生元化学的挑战是从少数原始基质中追踪生命关键组成部分的合成。在这里，我们报告一种前向合成算法，该算法可生成在一般接受的条件下可从这些底物访问的完整的益生元化学反应网络。该网络既包含已报道的，也尚未发现的通往生物目标的途径，以及可能合成的非生物分子。由于网络中的分子可以充当下游反应类型的催化剂，因此它还表现出三种重要的化学形式：形成功能性化学系统，包括自我再生循环；并生产与生物分隔的原始形式有关的表面活性剂。为了支持这些说法，计算机可以预测，