{"id":29642,"identifier":"JUELICH-DATA/QTS90W","persistentUrl":"https://doi.org/10.26165/JUELICH-DATA/QTS90W","protocol":"doi","authority":"10.26165","publisher":"Jülich DATA","publicationDate":"2025-06-06","storageIdentifier":"s3://10.26165/JUELICH-DATA/QTS90W","datasetVersion":{"id":844,"datasetId":29642,"datasetPersistentId":"doi:10.26165/JUELICH-DATA/QTS90W","storageIdentifier":"s3://10.26165/JUELICH-DATA/QTS90W","versionNumber":1,"versionMinorNumber":0,"versionState":"RELEASED","lastUpdateTime":"2025-06-06T07:10:44Z","releaseTime":"2025-06-06T07:10:44Z","createTime":"2025-06-05T15:27:59Z","license":"CCBY","fileAccessRequest":false,"metadataBlocks":{"citation":{"displayName":"Citation Metadata","fields":[{"typeName":"title","multiple":false,"typeClass":"primitive","value":"A Sustainable Method for Potato Side Stream Valorisation to Obtain Steroidal Glycoalkaloids within a Bioeconomy Approach"},{"typeName":"author","multiple":true,"typeClass":"compound","value":[{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Stadler, Nina"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich Heine University"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"https://orcid.org/0000-0003-2409-8447"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Henßen, Birgit"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich Heine University; Forschungszentrum Jülich GmbH"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Pietruzska, Jörg"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Heinrich Heine University; Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"https://orcid.org/0000-0002-9819-889X"}},{"authorName":{"typeName":"authorName","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},"authorAffiliation":{"typeName":"authorAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"authorIdentifierScheme":{"typeName":"authorIdentifierScheme","multiple":false,"typeClass":"controlledVocabulary","value":"ORCID"},"authorIdentifier":{"typeName":"authorIdentifier","multiple":false,"typeClass":"primitive","value":"https://orcid.org/0000-0002-3259-964X"}}]},{"typeName":"datasetContact","multiple":true,"typeClass":"compound","value":[{"datasetContactName":{"typeName":"datasetContactName","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},"datasetContactAffiliation":{"typeName":"datasetContactAffiliation","multiple":false,"typeClass":"primitive","value":"Forschungszentrum Jülich GmbH"},"datasetContactEmail":{"typeName":"datasetContactEmail","multiple":false,"typeClass":"primitive","value":"t.classen@fz-juelich.de"}}]},{"typeName":"dsDescription","multiple":true,"typeClass":"compound","value":[{"dsDescriptionValue":{"typeName":"dsDescriptionValue","multiple":false,"typeClass":"primitive","value":"<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.\r\nThe 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.\r\n\r\n<i>name according to publication; internal code; SMILE</i>\r\n<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\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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\r\n\r\n<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"},"dsDescriptionDate":{"typeName":"dsDescriptionDate","multiple":false,"typeClass":"primitive","value":"2025-06-05"}}]},{"typeName":"subject","multiple":true,"typeClass":"controlledVocabulary","value":["Chemistry"]},{"typeName":"keyword","multiple":true,"typeClass":"compound","value":[{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"natural compound"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"alkaloid"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"steroid"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"nuclear magnetic resonance spectroscopy"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"NMR"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"quantitative NMR"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"qNMR"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"mass spectrometry"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"MS"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"chromatography"}},{"keywordValue":{"typeName":"keywordValue","multiple":false,"typeClass":"primitive","value":"Solanum tuberosum"}}]},{"typeName":"depositor","multiple":false,"typeClass":"primitive","value":"Classen, Thomas"},{"typeName":"dateOfDeposit","multiple":false,"typeClass":"primitive","value":"2025-06-05"}]},"fzj":{"displayName":"FZJ Metadata","fields":[{"typeName":"institute","multiple":true,"typeClass":"controlledVocabulary","value":["IBG-1"]},{"typeName":"pof4","multiple":true,"typeClass":"controlledVocabulary","value":["Biological and environmental resources for sustainable use (POF4-2171)","Utilization of renewable carbon and energy sources and engineering of ecosystem functions (POF4-2172)"]}]}},"files":[{"label":"01_Compound_Declaration-1.csv","restricted":false,"version":1,"datasetVersionId":844,"dataFile":{"id":29645,"persistentId":"","pidURL":"","filename":"01_Compound_Declaration-1.csv","contentType":"text/csv","filesize":4903,"storageIdentifier":"s3://juelich_data:19740b44b5b-42721f2471b6","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"7420b6b6ea49e7abdb391fb366571e456648969916e0058666fd44d5311ebe46"},"creationDate":"2025-06-05"}},{"label":"02_Sample_Declaration-1.csv","restricted":false,"version":1,"datasetVersionId":844,"dataFile":{"id":29644,"persistentId":"","pidURL":"","filename":"02_Sample_Declaration-1.csv","contentType":"text/csv","filesize":6887,"storageIdentifier":"s3://juelich_data:19740b44d6f-fa1b8921571e","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"319b6488cbf9180db4cf23c8b090eb5fe1d1c5636add536ca062019a7ea17da1"},"creationDate":"2025-06-05"}},{"label":"NST_rawdata.zip","restricted":false,"version":1,"datasetVersionId":844,"dataFile":{"id":29643,"persistentId":"","pidURL":"","filename":"NST_rawdata.zip","contentType":"application/zip","filesize":397030857,"storageIdentifier":"s3://juelich_data:19740b08508-d5003332ca69","rootDataFileId":-1,"checksum":{"type":"SHA-256","value":"b0fdc2a577edf92c6298fdc73567c2099af902ac542789c502580cb95aad7017"},"creationDate":"2025-06-05"}}],"citation":"Stadler, Nina; Henßen, Birgit; Pietruzska, Jörg; Classen, Thomas, 2025, \"A Sustainable Method for Potato Side Stream Valorisation to Obtain Steroidal Glycoalkaloids within a Bioeconomy Approach\", https://doi.org/10.26165/JUELICH-DATA/QTS90W, Jülich DATA, V1"}}