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 17:51:33 UTC |
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Update Date | 2023-02-21 17:22:37 UTC |
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HMDB ID | HMDB0032748 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | R-1-Propenyl 1-propanesulfinothioate |
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Description | R-1-Propenyl 1-propanesulfinothioate belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). R-1-Propenyl 1-propanesulfinothioate has been detected, but not quantified in, several different foods, such as green onion, onion-family vegetables, garden onions (Allium cepa), red onion, and welsh onions (Allium fistulosum). This could make R-1-propenyl 1-propanesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on R-1-Propenyl 1-propanesulfinothioate. |
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Structure | InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3- |
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Synonyms | Value | Source |
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R-1-Propenyl 1-propanesulfinothioic acid | Generator | R-1-Propenyl 1-propanesulphinothioate | Generator | R-1-Propenyl 1-propanesulphinothioic acid | Generator | S-1-Propenyl 1-propanesulfinothioate | HMDB | (1Z)-1-[(Propane-1-sulphinyl)sulphanyl]prop-1-ene | HMDB | S-1-Propenyl 1-propanesulfinothioic acid | Generator | S-1-Propenyl 1-propanesulphinothioate | Generator | S-1-Propenyl 1-propanesulphinothioic acid | Generator |
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Chemical Formula | C6H12OS2 |
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Average Molecular Weight | 164.289 |
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Monoisotopic Molecular Weight | 164.032956386 |
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IUPAC Name | (1Z)-1-[(propane-1-sulfinyl)sulfanyl]prop-1-ene |
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Traditional Name | (1Z)-1-[(propane-1-sulfinyl)sulfanyl]prop-1-ene |
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CAS Registry Number | 119052-98-1 |
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SMILES | CCCS(=O)S\C=C/C |
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InChI Identifier | InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h3,5H,4,6H2,1-2H3/b5-3- |
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InChI Key | XLVMWOFYTFNDKM-HYXAFXHYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Thiosulfinic acid esters |
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Sub Class | Not Available |
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Direct Parent | Thiosulfinic acid esters |
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Alternative Parents | |
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Substituents | - Thiosulfinic acid ester
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 IndicesUnderivatized |
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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 - R-1-Propenyl 1-propanesulfinothioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9100000000-ec7f7780a1d1ad583e0e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 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 - R-1-Propenyl 1-propanesulfinothioate 10V, Positive-QTOF | splash10-01dl-9600000000-083675acd24182d26ff1 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 20V, Positive-QTOF | splash10-006x-9300000000-e632d05b05b7fe63f493 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 40V, Positive-QTOF | splash10-0006-9000000000-e03cc54762444bbc2294 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 10V, Negative-QTOF | splash10-03k9-0900000000-e4438e3588a024fb7eb7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 20V, Negative-QTOF | splash10-00di-6900000000-d997e0515dcb29e25dce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 40V, Negative-QTOF | splash10-00y4-9200000000-eced44ee14d3e36a2cde | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 10V, Negative-QTOF | splash10-00dl-9000000000-ca30a5f673d282d30446 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 20V, Negative-QTOF | splash10-00di-9000000000-2aabafbf9eb61656c246 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 40V, Negative-QTOF | splash10-00di-9000000000-03fa2ea88fe49910d8ca | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 10V, Positive-QTOF | splash10-00dl-9000000000-094ef7c1c41bb8c1a010 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 20V, Positive-QTOF | splash10-00di-9000000000-af46e938c19cde37d6b1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - R-1-Propenyl 1-propanesulfinothioate 40V, Positive-QTOF | splash10-00dl-9000000000-8d74d591b2be344401ba | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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