10.26165/JUELICH-DATA/QTS90W Stadler, Ninahttps://orcid.org/0000-0003-2409-8447(Heinrich Heine University)Henßen, Birgit(Heinrich Heine University; Forschungszentrum Jülich GmbH)Pietruzska, Jörghttps://orcid.org/0000-0002-9819-889X(Heinrich Heine University; Forschungszentrum Jülich GmbH)Classen, Thomashttps://orcid.org/0000-0002-3259-964X(Forschungszentrum Jülich GmbH) Jülich DATA 2025 Chromatographic and spectral information for solanine, solanidine, chaconine, and derivatives therefrom are available. Solanine has been extracted from berries, leaves, or flowers from Solanum tuberosum L. The compounds are listed in the end of this text and are available as CSV-file within the dataset. The spectra include MS-spectrometry and NMR-spectra (1H and 13C, and partially DEPT, HSQC, COSY, HMBC for signal assignments). Furthermore, chromatograms were used for quantification and quantitative NMR (qNMR)spectra are reported for the hydrolyses and final products. Experimental procedures can be found in the associated publication. name according to publication; internal code; SMILE solanidine; NST215_3; O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]5([H])C(N(C[C@@H](C)CC6)C6[C@H]5C)C[C@@]4([H])[C@]3([H])CC=C2C1 solanine; NA; ; OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H]([C@H](O)[C@@H](O)[C@H]2O)C)[C@@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[C@H]1O)O[C@H]4CC[C@@]5(C)C(C4)=CC[C@@H]6[C@@H]5CC[C@@]7(C)[C@H]6C[C@H]8[C@@H]7[C@@H]([C@@H]9N8C[C@@H](C)CC9)C chaconine; NA; OC[C@H]([C@@H](O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(O)[C@H]2O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)O[C@H]2O[C@H]4CC[C@]5(C)[C@@]6([H])CC[C@]7(C)[C@@]([C@]8([H])CC7[C@]6([H])CC=C5C4)([H])[C@H](C)[C@]9([H])N8C[C@@H](C)CC9 Compound_2; NST091_7; [H][C@]1(OC(CC[C@@H](C)CO)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H])OC(C)=O Compound_3; NST110_17; [H][C@]1(OC(CC[C@@H](C)C(O)=O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H])OC(C)=O Compound_4; NST116_14; [H][C@]1([C@@H]([C@H]2CC[C@@H](C)C(O2)=O)C)[C@H](I)C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)OC(C)=O Compound_5; NST123_11; O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@@H]([C@H]5CC[C@H](C)C(O5)=O)C)[C@@H](N=[N+]=[N-])C[C@@]4([H])[C@]3([H])CC=C2C1 Compound_6; NST183_8; O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]5([H])C(N=C(CC[C@H](C)C(OC)=O)[C@H]5C)C[C@@]4([H])[C@]3([H])CC=C2C1 Compound_7; NST087_7; [H][C@]1(O[C@@]2(OC[C@H](C)CC2)[C@H]3C)C[C@@]4([H])[C@]5([H])CC=C6C[C@H](CC[C@]6(C)[C@@]5([H])CC[C@]4(C)[C@]13[H])OC(C)=O Compound_8; NST109_13; [H][C@]1(OC(CC[C@@H](C)C=O)[C@H]2C)C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@]12[H])OC(C)=O Compound_9; NST122_12; [H][C@]1([C@@H]([C@H]2CC[C@@H](C)C(O2)=O)C)[C@@H](N=[N+]=[N-])C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C)OC(C)=O Compound_10; NST214_7; O[C@H]1CC[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@]5([H])C(N(C([C@@H](C)CC6)=O)C6[C@H]5C)C[C@@]4([H])[C@]3([H])CC=C2C1 Classen, Thomas(Forschungszentrum Jülich GmbH)