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 17:44:33 UTC |
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Update Date | 2023-02-21 17:21:04 UTC |
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HMDB ID | HMDB0031636 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-1-Propene-1-sulfenic acid |
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Description | (E)-1-Propene-1-sulfenic acid, also known as (e)-1-propene-1-sulphenate, 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)-1-Propene-1-sulfenic acid has been detected, but not quantified in, several different foods, such as green onion, red onion, garden onion (var.), onion-family vegetables, and welsh onions (Allium fistulosum). This could make (e)-1-propene-1-sulfenic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-Propene-1-sulfenic acid. |
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Structure | InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ |
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Synonyms | Value | Source |
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(e)-1-Propene-1-sulfenate | Generator | (e)-1-Propene-1-sulphenate | Generator | (e)-1-Propene-1-sulphenic acid | Generator | 1-Propenylsulfenic acid | Generator | 1-Propenylsulphenate | Generator | 1-Propenylsulphenic acid | Generator |
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Chemical Formula | C3H6OS |
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Average Molecular Weight | 90.144 |
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Monoisotopic Molecular Weight | 90.013935504 |
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IUPAC Name | (1E)-prop-1-ene-1-SO-thioperoxol |
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Traditional Name | (1E)-prop-1-ene-1-SO-thioperoxol |
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CAS Registry Number | Not Available |
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SMILES | C\C=C\SO |
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InChI Identifier | InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ |
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InChI Key | MJPOWQTYEJVYKF-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
- So-thioperoxol
- Organic oxygen compound
- 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 | Not Available |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(E)-1-Propene-1-sulfenic acid | C\C=C\SO | 1373.5 | Standard polar | 33892256 | (E)-1-Propene-1-sulfenic acid | C\C=C\SO | 789.2 | Standard non polar | 33892256 | (E)-1-Propene-1-sulfenic acid | C\C=C\SO | 797.8 | Semi standard non polar | 33892256 |
Derivatized |
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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)-1-Propene-1-sulfenic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-2e1e0427f070869fd18e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-1-Propene-1-sulfenic acid 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)-1-Propene-1-sulfenic acid 10V, Positive-QTOF | splash10-0006-9000000000-645bad2455e32e4e4787 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 20V, Positive-QTOF | splash10-0006-9000000000-611d0803c2c79b49822f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 40V, Positive-QTOF | splash10-0006-9000000000-ecb51d01ecd0782d3f78 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 10V, Negative-QTOF | splash10-000i-9000000000-59447e20352bf38339d5 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 20V, Negative-QTOF | splash10-000b-9000000000-6c442a7775da38612cd5 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 40V, Negative-QTOF | splash10-0002-9000000000-7ea0c07f93c030c00fbd | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 10V, Positive-QTOF | splash10-00di-9000000000-4657a34086012c936670 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 20V, Positive-QTOF | splash10-00di-9000000000-4657a34086012c936670 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 40V, Positive-QTOF | splash10-00du-9000000000-f03a791351f84620f3eb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 10V, Negative-QTOF | splash10-0079-9000000000-5d45232b1a5082ddf58c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 20V, Negative-QTOF | splash10-00di-9000000000-ad18197343e3b09f4e88 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-1-Propene-1-sulfenic acid 40V, Negative-QTOF | splash10-00di-9000000000-3f7d747215a8342948d7 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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