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 02:43:31 UTC |
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Update Date | 2023-02-21 17:28:33 UTC |
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HMDB ID | HMDB0041079 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-S-1-Propenyl thiosulfate |
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Description | (E)-S-1-Propenyl thiosulfate belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl) (E)-S-1-Propenyl thiosulfate has been detected, but not quantified in, several different foods, such as onion-family vegetables, red onion, garden onion (var.), welsh onions (Allium fistulosum), and garden onions (Allium cepa). This could make (e)-S-1-propenyl thiosulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-S-1-Propenyl thiosulfate. |
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Structure | InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2-3H,1H3,(H,4,5,6)/b3-2+ |
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Synonyms | Value | Source |
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(e)-S-1-Propenyl thiosulfuric acid | Generator | (e)-S-1-Propenyl thiosulphate | Generator | (e)-S-1-Propenyl thiosulphuric acid | Generator | [(1E)-Prop-1-en-1-ylsulfanyl]sulfonate | HMDB | [(1E)-Prop-1-en-1-ylsulphanyl]sulphonate | HMDB | [(1E)-Prop-1-en-1-ylsulphanyl]sulphonic acid | HMDB |
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Chemical Formula | C3H6O3S2 |
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Average Molecular Weight | 154.208 |
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Monoisotopic Molecular Weight | 153.975835438 |
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IUPAC Name | [(1E)-prop-1-en-1-ylsulfanyl]sulfonic acid |
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Traditional Name | (1E)-prop-1-en-1-ylsulfanylsulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\SS(O)(=O)=O |
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InChI Identifier | InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2-3H,1H3,(H,4,5,6)/b3-2+ |
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InChI Key | RUVGQUCSWPRGRF-NSCUHMNNSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfenyl compounds |
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Sub Class | Not Available |
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Direct Parent | Sulfenyl compounds |
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Alternative Parents | |
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Substituents | - Sulfenyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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)-S-1-Propenyl thiosulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0096-9100000000-09f78aee0e8b99a0479f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-S-1-Propenyl thiosulfate 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)-S-1-Propenyl thiosulfate 10V, Positive-QTOF | splash10-0f6x-9800000000-b76888737951e3de843b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 20V, Positive-QTOF | splash10-00di-9000000000-5a55d701e7d0baa2c356 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 40V, Positive-QTOF | splash10-0006-9000000000-9617e6f9f9bd36a4d40a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 10V, Negative-QTOF | splash10-0udi-1900000000-ad4b612102ead26bd19f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 20V, Negative-QTOF | splash10-0fl0-9400000000-4a216d6bf50a2f3711dc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 40V, Negative-QTOF | splash10-01q9-9200000000-aed047e5dbb00b774553 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 10V, Negative-QTOF | splash10-00di-9600000000-e2efa756c60a8a3397cd | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 20V, Negative-QTOF | splash10-001i-9000000000-1df9c3c77d31c0e72d85 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 40V, Negative-QTOF | splash10-05gi-9000000000-a2566122afb20bbacc43 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 10V, Positive-QTOF | splash10-00di-9000000000-9d54e25b69194d934a0a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 20V, Positive-QTOF | splash10-00di-9000000000-4657a34086012c936670 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-S-1-Propenyl thiosulfate 40V, Positive-QTOF | splash10-00du-9000000000-006e698d69b9918901ec | 2021-09-25 | 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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