A biosynthesis-aware atlas of Type-I lepidopteran pheromone chemical space, with PubChem dark-space, predicted active-space, and gas-chromatographic retention indices

A standalone resource dataset: a biosynthesis-aware atlas of Type-I (C10-C18 fatty-acyl) lepidopteran pheromone chemical space, accompanying the study 'Signal-performance physics is redundant with structure for predicting realized moth pheromone chemical space' (Jasper Ysquierdo, ChemRxiv 2026, doi:10.26434/chemrxiv.15004744/v1) and generated with the pherospace library (doi:10.5281/zenodo.21172743). Releases 2,848 forward-enumerated Type-I candidate structures, partitioned into a biochemically defensible bracket (<=2 desaturase enzyme events, 960 molecules) and a labeled permissive null tail. Each candidate is annotated with minimum desaturase-enzyme events; SIMPOL.1 volatility and Bossert-Wilson active-space coordinates; exact-InChIKey PubChem occupancy (date-stamped) yielding a constitutional dark-space map (478/960 defensible structures, 239 skeletons, with no PubChem record as of the query date); and predicted Kovats retention indices on DB-5 and DB-WAX (measured for C12/14/16 monoenes from Marques et al. 2000, transparently extrapolated for C10/C18, dienes flagged out-of-domain). Honest bounds: PubChem absence means 'not indexed', not 'never synthesised'; a completeness wall forbids any claim of biological non-realization; unoccupied cells are screening targets, not predicted absences. Fully reproducible from the supplied code.