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 01:52:40 UTC |
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Update Date | 2023-02-21 17:28:11 UTC |
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HMDB ID | HMDB0040347 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-1-propenethiol |
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Description | 2-Methyl-1-propenethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-Methyl-1-propenethiol has been detected, but not quantified in, several different foods, such as welsh onions (Allium fistulosum), garden onion (var.), green onion, red onion, and onion-family vegetables. This could make 2-methyl-1-propenethiol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-1-propenethiol. |
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Structure | InChI=1S/C5H10S/c1-3-5(2)4-6/h4,6H,3H2,1-2H3/b5-4+ |
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Synonyms | Value | Source |
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1-mercapto-2-Methylpropene | HMDB | 2-Methylpropanethial | HMDB | Isobutene-1-thiol | HMDB | Thioisobutyraldehyde | HMDB |
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Chemical Formula | C5H10S |
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Average Molecular Weight | 102.198 |
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Monoisotopic Molecular Weight | 102.05032101 |
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IUPAC Name | (1E)-2-methylbut-1-ene-1-thiol |
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Traditional Name | (1E)-2-methylbut-1-ene-1-thiol |
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CAS Registry Number | Not Available |
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SMILES | CC\C(C)=C\S |
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InChI Identifier | InChI=1S/C5H10S/c1-3-5(2)4-6/h4,6H,3H2,1-2H3/b5-4+ |
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InChI Key | JNZXLHOIKNISCY-SNAWJCMRSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Thiols |
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Sub Class | Alkylthiols |
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Direct Parent | Alkylthiols |
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Alternative Parents | |
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Substituents | - Thioenol
- Alkylthiol
- 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 - 2-Methyl-1-propenethiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9000000000-3f964161f4190aab123f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-1-propenethiol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-1-propenethiol 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 - 2-Methyl-1-propenethiol 10V, Positive-QTOF | splash10-0udi-3900000000-110b12534e4a95742601 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 20V, Positive-QTOF | splash10-0uxr-6900000000-36925874f0434b8bef31 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 40V, Positive-QTOF | splash10-0uxr-9000000000-18cc676dd5a07f756843 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 10V, Negative-QTOF | splash10-0udi-1900000000-54d26229f8302043d2f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 20V, Negative-QTOF | splash10-0udi-3900000000-4578cc00c96124ee78b6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 40V, Negative-QTOF | splash10-053r-9000000000-d5203ef75048cd0ca8dd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 10V, Negative-QTOF | splash10-0udi-0900000000-8a3d491a8e03014f7142 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 20V, Negative-QTOF | splash10-0f89-9800000000-467068185d287f4bf288 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 40V, Negative-QTOF | splash10-001i-9100000000-1fbaa87190cb211f2eba | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 10V, Positive-QTOF | splash10-014i-9200000000-d16aa983728424e4556f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 20V, Positive-QTOF | splash10-014l-9000000000-8bebf268d17b3951e1fd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-1-propenethiol 40V, Positive-QTOF | splash10-052o-9000000000-637bfeb604b7b92360f8 | 2021-09-24 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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