10.26165/JUELICH-DATA/HIC98E Sowa, Philipp0009-0007-4321-6046(Heinrich-Heine-University Düsseldorf)Loehrer, Marco0000-0002-3740-0855(RWTH University Aachen)Beers, Ashley0009-0000-6400-4332(Heinrich-Heine-University Düsseldorf)Ophoven, Vera(Heinrich-Heine-University Düsseldorf)Henßen, Birgit(Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH)Klein, Andreas Sebastian0000-0001-8075-3480(Heinrich-Heine-University Düsseldorf)Pietruszka, Jörg0000-0002-9819-889X(Heinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbH)Classen, Thomas0000-0002-3259-964X(Forschungszentrum Jülich GmbH) Jülich DATA 2026 Repository Preface This repository contains curated chemical data and computational resources for several lupin alkaloids. Below is a summary of the primary compounds, their molecular formulas, sample identifiers (GC‑MS), and SMILES strings. Compound Summary Name: lupanine Molecular Formula: C15H24N2O Sample Identifier (GC‑MS): PSO0001_E22 Lupanine SMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4 Name: sparteine Molecular Formula: C15H26N2 Sample Identifier (GC‑MS): PSO0003_Sparteine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1 Name: 13α‑hydroxylupanine Molecular Formula: C15H24N2O2 Sample Identifier (GC‑MS): PSO0001_ABE49_13α‑Hydroxylupanine SMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O Name: 12,13‑anhydrolupanine Molecular Formula: C15H22N2O Sample Identifier (GC‑MS): PSO0015_V07 SF 9‑11 SMILES Code: O=C1CCCC2N1CC3CC2CN4C3C=CCC4 Name: 13,14‑anhydrolupanine Molecular Formula: C15H22N2O Sample Identifier (GC‑MS): PSO0015_V07 SF 5‑6 SMILES Code: O=C1CCCC2N1CC3CC2CN4C3CC=CC4 Available Data Compound metadata (name, formula, GC‑MS identifier, SMILES) as listed above. Computational foundations for Environmental‑Factors (E+) located in the following folders: Lupinus_albus Lupinus_angustifolius Lupinus_mutabilis NMR spectra for the dehydro‑lupanine isomers stored in the NMR folder: 12,13‑dehydrolupanine 13,14‑dehydrolupanine Classen, Thomas(Forschungszentrum Jülich GmbH)