What problem does it solve?
Natural product chemists and metabolomics analysts constantly face the dereplication question: is this compound already known, which microbe produces it, and what chemical class does it belong to? This Skill answers that by searching NPAtlas for known microbial natural products, resolving structures to InChIKeys, and assigning ChemOnt taxonomy via ClassyFire.
Core Features & Use Cases
- Dereplication against NPAtlas: Search by InChIKey, molecular formula, exact mass, SMILES, or name to determine whether a compound is a known microbial natural product, then fetch the producing organism and literature reference from the full record.
- ChemOnt chemical classification: Assign the kingdom-to-subclass hierarchy and molecular framework via ClassyFire using a full 27-character InChIKey.
- Structure resolution and cross-referencing: Convert systematic IUPAC names to structures with OPSIN, resolve trivial names through PubChem, and confirm identity against a second independent database.
- Use Case: Given an untargeted MS feature with formula C28H26N4O3, search NPAtlas to find candidate isomers (staurosporine and an ardeemin derivative), then pin the exact identity with an InChIKey and report the producing Streptomyces strain and 1978 literature reference.
Quick Start
Ask the agent to dereplicate the compound staurosporine and report whether it is a known natural product, which organism produces it, and its ChemOnt chemical class.
