Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:45:24 UTC |
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Update Date | 2023-02-21 17:26:34 UTC |
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HMDB ID | HMDB0038439 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (-)-5-(2-Propenyl)-2-oxazolidinethione |
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Description | (-)-5-(2-Propenyl)-2-oxazolidinethione belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds (-)-5-(2-Propenyl)-2-oxazolidinethione has been detected, but not quantified in, brassicas. This could make (-)-5-(2-propenyl)-2-oxazolidinethione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (-)-5-(2-Propenyl)-2-oxazolidinethione. |
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Structure | InChI=1S/C6H9NOS/c1-2-3-5-4-7-6(9)8-5/h2,5H,1,3-4H2,(H,7,9) |
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Synonyms | Value | Source |
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CQP | HMDB | Isoquinoline-5-sulfonamide 48 | HMDB |
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Chemical Formula | C6H9NOS |
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Average Molecular Weight | 143.207 |
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Monoisotopic Molecular Weight | 143.040484605 |
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IUPAC Name | 5-(prop-2-en-1-yl)-1,3-oxazolidine-2-thione |
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Traditional Name | 5-(prop-2-en-1-yl)-1,3-oxazolidine-2-thione |
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CAS Registry Number | 15216-29-2 |
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SMILES | C=CCC1CNC(=S)O1 |
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InChI Identifier | InChI=1S/C6H9NOS/c1-2-3-5-4-7-6(9)8-5/h2,5H,1,3-4H2,(H,7,9) |
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InChI Key | QEKDLBSHZCJKRO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as oxazolidines. Oxazolidines are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azolidines |
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Sub Class | Oxazolidines |
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Direct Parent | Oxazolidines |
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Alternative Parents | |
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Substituents | - Thiocarbamic acid ester
- Oxazolidine
- Thiocarbamic acid derivative
- Oxacycle
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen 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 | Solid |
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Experimental Molecular Properties | |
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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 - (-)-5-(2-Propenyl)-2-oxazolidinethione GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9100000000-59f6a76bc5b6ef57aabc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 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 - (-)-5-(2-Propenyl)-2-oxazolidinethione 10V, Positive-QTOF | splash10-000f-9800000000-ee0b551200f51bb88710 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 20V, Positive-QTOF | splash10-002o-6900000000-fd2cc760176f4b2934d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 40V, Positive-QTOF | splash10-02tc-9000000000-b9d5bc3fd3af20c1e530 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 10V, Negative-QTOF | splash10-0006-3900000000-a722caa6b27ae3fd2bb8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 20V, Negative-QTOF | splash10-0a4i-6900000000-7a9be2c1224ffc42a6f4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 40V, Negative-QTOF | splash10-0a4i-9000000000-8ad7d5cb20868af2470d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 10V, Negative-QTOF | splash10-0a4i-2900000000-1a6b253509bfa3417664 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 20V, Negative-QTOF | splash10-0a4i-9300000000-a126ec7418b962da8595 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 40V, Negative-QTOF | splash10-0a4i-9000000000-1cb1195e5908c5ed2449 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 10V, Positive-QTOF | splash10-0006-3900000000-b29116fc7ef9c4f1fb6d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 20V, Positive-QTOF | splash10-05nf-9200000000-3b2ff9a95f4ff31a350e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (-)-5-(2-Propenyl)-2-oxazolidinethione 40V, Positive-QTOF | splash10-00ko-9000000000-0d11ae9ce98f4b54ab54 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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