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Repository Preface

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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.

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Compound Summary

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Name: lupanine
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Molecular Formula: C15H24N2O
\r\nSample Identifier (GC‑MS): PSO0001_E22 Lupanine
\r\nSMILES Code: O=C1CCC[C@@]2([H])N1C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4
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Name: sparteine
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Molecular Formula: C15H26N2
\r\nSample Identifier (GC‑MS): PSO0003_Sparteine
\r\nSMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])CCCC4)CCCC1
\r\n\r\n
Name: 13α‑hydroxylupanine
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Molecular Formula: C15H24N2O2
\r\nSample Identifier (GC‑MS): PSO0001_ABE49_13α‑Hydroxylupanine
\r\nSMILES Code: [H][C@@]12N(C[C@@H]3C[C@H]2CN4[C@@]3([H])C[C@@H](O)CC4)C(CCC1)=O
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Name: 12,13‑anhydrolupanine
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Molecular Formula: C15H22N2O
\r\nSample Identifier (GC‑MS): PSO0015_V07 SF 9‑11
\r\nSMILES Code: O=C1CCCC2N1CC3CC2CN4C3C=CCC4
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Name: 13,14‑anhydrolupanine
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Molecular Formula: C15H22N2O
\r\nSample Identifier (GC‑MS): PSO0015_V07 SF 5‑6
\r\nSMILES Code: O=C1CCCC2N1CC3CC2CN4C3CC=CC4
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Available Data

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