10.26165/JUELICH-DATA/QTS90WStadler, NinaNinaStadler0000-0003-2409-8447Heinrich Heine UniversityHenßen, BirgitBirgitHenßenHeinrich Heine University; Forschungszentrum Jülich GmbHPietruzska, JörgJörgPietruzska0000-0002-9819-889XHeinrich Heine University; Forschungszentrum Jülich GmbHClassen, ThomasThomasClassen0000-0002-3259-964XForschungszentrum Jülich GmbHJülich DATA2025Chemistrynatural compoundalkaloidsteroidnuclear magnetic resonance spectroscopyNMRquantitative NMRqNMRmass spectrometryMSchromatographySolanum tuberosumClassen, ThomasThomasClassenForschungszentrum Jülich GmbH2025-06-052025-06-0649036887397030857text/csvtext/csvapplication/zip1.0<b>Chromatographic</b> and spectral information for <b>solanine</b>, <b>solanidine</b>, <b>chaconine</b>, and <b>derivatives</b> therefrom are available. Solanine has been extracted from berries, leaves, or flowers from <i>Solanum tuberosum</i> L. The compounds are listed in the end of this text and are available as CSV-file within the dataset. The spectra include <b>MS-spectrometry</b> and <b>NMR</b>-spectra (1H and 13C, and partially DEPT, HSQC, COSY, HMBC for signal assignments). Furthermore, chromatograms were used for quantification and quantitative NMR (<b>qNMR</b>)spectra are reported for the hydrolyses and final products. Experimental procedures can be found in the associated publication. <i>name according to publication; internal code; SMILE</i> <b>solanidine; NST215_3</b>; 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 <b>solanine; NA; </b>; 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 <b>chaconine; NA</b>; 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 <b>Compound_2; NST091_7</b>; [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 <b>Compound_3; NST110_17</b>; [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 <b>Compound_4; NST116_14</b>; [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 <b>Compound_5; NST123_11</b>; 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 <b>Compound_6; NST183_8</b>; 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 <b>Compound_7; NST087_7</b>; [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 <b>Compound_8; NST109_13</b>; [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 <b>Compound_9; NST122_12</b>; [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 <b>Compound_10; NST214_7</b>; 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