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 17:51:34 UTC |
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Update Date | 2023-02-21 17:22:38 UTC |
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HMDB ID | HMDB0032751 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-1-Propenyl 2-propenesulfinothioate |
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Description | S-1-Propenyl 2-propenesulfinothioate, also known as trans-1-propenyl allyl thiosulfinic acid, 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). S-1-Propenyl 2-propenesulfinothioate has been detected, but not quantified in, soft-necked garlics (Allium sativum L. var. sativum). This could make S-1-propenyl 2-propenesulfinothioate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-1-Propenyl 2-propenesulfinothioate. |
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Structure | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
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Synonyms | Value | Source |
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S-1-Propenyl 2-propenesulfinothioic acid | Generator | S-1-Propenyl 2-propenesulphinothioate | Generator | S-1-Propenyl 2-propenesulphinothioic acid | Generator | (1E)-1-[(Prop-2-ene-1-sulphinyl)sulphanyl]prop-1-ene | HMDB | trans-1-Propenyl allyl thiosulfinic acid | HMDB | trans-1-Propenyl allyl thiosulphinate | HMDB | trans-1-Propenyl allyl thiosulphinic acid | HMDB |
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Chemical Formula | C6H10OS2 |
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Average Molecular Weight | 162.273 |
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Monoisotopic Molecular Weight | 162.017306322 |
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IUPAC Name | (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene |
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Traditional Name | (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene |
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CAS Registry Number | 134568-42-6 |
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SMILES | C\C=C\SS(=O)CC=C |
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InChI Identifier | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
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InChI Key | UALJWNWDDJRJTL-HWKANZROSA-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
- Allyl sulfur compound
- 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 | 1975 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - S-1-Propenyl 2-propenesulfinothioate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0076-9200000000-f125c73a07a42a86f45b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 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 - S-1-Propenyl 2-propenesulfinothioate 10V, Positive-QTOF | splash10-03mi-9600000000-01601f0d32a2ea4d551f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Positive-QTOF | splash10-00dl-9300000000-36394afa4bb8f28e417b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Positive-QTOF | splash10-006x-9000000000-721386c8d3e6215eaa7c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Negative-QTOF | splash10-03k9-0900000000-26f70480d9e901faf39b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Negative-QTOF | splash10-00di-6900000000-244c928c482dd568eff8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Negative-QTOF | splash10-00rm-9200000000-3b6905bebab90a14375b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Positive-QTOF | splash10-00di-9000000000-353d4c0034e243b0a45a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Positive-QTOF | splash10-00di-9000000000-d3f9d08994f839b81cbe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Positive-QTOF | splash10-00di-9000000000-e8d74272ba04d21f627f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 10V, Negative-QTOF | splash10-00di-9000000000-1af3f0b0e71af07efb3c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 20V, Negative-QTOF | splash10-00di-9000000000-1aab9bf64eafa64beef7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-1-Propenyl 2-propenesulfinothioate 40V, Negative-QTOF | splash10-00di-9000000000-932ecd5c8b5366a91696 | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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