Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:43:44 UTC |
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Update Date | 2023-02-21 17:28:34 UTC |
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HMDB ID | HMDB0041083 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-Raphanusanin |
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Description | (E)-Raphanusanin belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur (E)-Raphanusanin has been detected, but not quantified in, brassicas. This could make (e)-raphanusanin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Raphanusanin. |
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Structure | InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4- |
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Synonyms | Value | Source |
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(4Z)-4-[(Methylsulphanyl)methylidene]-3,4-dihydro-2H-pyrrole-5-thiol | HMDB |
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Chemical Formula | C6H9NS2 |
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Average Molecular Weight | 159.272 |
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Monoisotopic Molecular Weight | 159.017640673 |
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IUPAC Name | (3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione |
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Traditional Name | (3Z)-3-[(methylsulfanyl)methylidene]pyrrolidine-2-thione |
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CAS Registry Number | 128463-44-5 |
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SMILES | CS\C=C1\CCNC1=S |
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InChI Identifier | InChI=1S/C6H9NS2/c1-9-4-5-2-3-7-6(5)8/h4H,2-3H2,1H3,(H,7,8)/b5-4- |
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InChI Key | BVYUPEKENRMVJK-PLNGDYQASA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiolactams. These are cyclic thioamides, obtained by replacing the oxygen atom from a lactam ring with sulfur. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Thiolactams |
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Sub Class | Not Available |
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Direct Parent | Thiolactams |
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Alternative Parents | |
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Substituents | - Thiolactam
- Pyrrolidine
- Thioenolether
- Azacycle
- Sulfenyl compound
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Thiocarbonyl group
- Organosulfur compound
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Raphanusanin GC-MS (Non-derivatized) - 70eV, Positive | splash10-08fu-9700000000-468f8dfc166e06a9863a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Raphanusanin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Positive-QTOF | splash10-0ik9-2900000000-7f1ded19bbaf3313830f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Positive-QTOF | splash10-03di-2900000000-0281c107351db603dbbc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Positive-QTOF | splash10-0udu-9000000000-bdded48210e1e958c1f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Negative-QTOF | splash10-0bta-4900000000-6f14a28a7da1059fbf73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Negative-QTOF | splash10-0002-8900000000-26c8ae495c459eb9ec6e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Negative-QTOF | splash10-0002-9000000000-748c953913ca2ffd18bb | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Negative-QTOF | splash10-0a4i-0900000000-9e0ce2a7c0c87f292f82 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Negative-QTOF | splash10-052b-9000000000-8f4793692af169c13390 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 10V, Positive-QTOF | splash10-03di-0900000000-bce9e4d13eec3c04ac7c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 20V, Positive-QTOF | splash10-03di-5900000000-c7f152900412b221438c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Raphanusanin 40V, Positive-QTOF | splash10-03di-9200000000-d75d42aecc05aa05b0bb | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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