10.26165/JUELICH-DATA/HIC98ESowa, PhilippPhilippSowa0009-0007-4321-6046Heinrich-Heine-University DüsseldorfLoehrer, MarcoMarcoLoehrer0000-0002-3740-0855RWTH University AachenBeers, AshleyAshleyBeers0009-0000-6400-4332Heinrich-Heine-University DüsseldorfOphoven, VeraVeraOphovenHeinrich-Heine-University DüsseldorfHenßen, BirgitBirgitHenßenHeinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbHKlein, Andreas Sebastian0000-0001-8075-3480Heinrich-Heine-University DüsseldorfPietruszka, JörgJörgPietruszka0000-0002-9819-889XHeinrich-Heine-University Düsseldorf, Forschungszentrum Jülich GmbHClassen, ThomasThomasClassen0000-0002-3259-964XForschungszentrum Jülich GmbHJülich DATA2026Chemistryalkaloidssustainable chemistrylupinE-factorsparteineClassen, ThomasThomasClassenForschungszentrum Jülich GmbH2026-05-042026-05-193626596application/x-compressed1.0CC0 Waiver<h1>Repository Preface</h1> <p>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.</p> <hr> <h2>Compound Summary</h2> <dl> <dt><b>Name:</b> lupanine</dt> <dd><b>Molecular Formula:</b> C15H24N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0001_E22 Lupanine<br> <b>SMILES Code:</b> <code>O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4</code></dd> <dt><b>Name:</b> sparteine</dt> <dd><b>Molecular Formula:</b> C15H26N2<br> <b>Sample Identifier (GC‑MS):</b> PSO0003_Sparteine<br> <b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1</code></dd> <dt><b>Name:</b> 13α‑hydroxylupanine</dt> <dd><b>Molecular Formula:</b> C15H24N2O2<br> <b>Sample Identifier (GC‑MS):</b> PSO0001_ABE49_13α‑Hydroxylupanine<br> <b>SMILES Code:</b> <code>[H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O</code></dd> <dt><b>Name:</b> 12,13‑anhydrolupanine</dt> <dd><b>Molecular Formula:</b> C15H22N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 9‑11<br> <b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3C=CCC4</code></dd> <dt><b>Name:</b> 13,14‑anhydrolupanine</dt> <dd><b>Molecular Formula:</b> C15H22N2O<br> <b>Sample Identifier (GC‑MS):</b> PSO0015_V07 SF 5‑6<br> <b>SMILES Code:</b> <code>O=C1CCCC2N1CC3CC2CN4C3CC=CC4</code></dd> </dl> <hr> <h2>Available Data</h2> <ul> <li>Compound metadata (name, formula, GC‑MS identifier, SMILES) as listed above.</li> <li>Computational foundations for Environmental‑Factors (E+) located in the following folders: <ul> <li>Lupinus_albus</li> <li>Lupinus_angustifolius</li> <li>Lupinus_mutabilis</li> </ul> </li> <li>NMR spectra for the dehydro‑lupanine isomers stored in the <code>NMR</code> folder: <ul> <li>12,13‑dehydrolupanine</li> <li>13,14‑dehydrolupanine</li> </ul> </li> </ul>