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 19:48:36 UTC |
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Update Date | 2022-03-07 02:54:15 UTC |
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HMDB ID | HMDB0034878 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Mercapto-2-methylpentanol |
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Description | 3-Mercapto-2-methylpentanol, also known as 2-methyl-3-sulphanylpentan-1-ol, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 3-Mercapto-2-methylpentanol is an onion and sulfurous tasting compound. 3-Mercapto-2-methylpentanol has been detected, but not quantified in, several different foods, such as green onion, garden onion (var.), onion-family vegetables, welsh onions (Allium fistulosum), and red onion. This could make 3-mercapto-2-methylpentanol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Mercapto-2-methylpentanol. |
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Structure | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 |
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Synonyms | Value | Source |
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3-Mercapto-2-methylpentan-1-ol | HMDB | 2-Methyl-3-sulphanylpentan-1-ol | HMDB |
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Chemical Formula | C6H14OS |
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Average Molecular Weight | 134.24 |
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Monoisotopic Molecular Weight | 134.07653576 |
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IUPAC Name | 2-methyl-3-sulfanylpentan-1-ol |
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Traditional Name | 2-methyl-3-sulfanylpentan-1-ol |
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CAS Registry Number | 227456-27-1 |
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SMILES | CCC(S)C(C)CO |
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InChI Identifier | InChI=1S/C6H14OS/c1-3-6(8)5(2)4-7/h5-8H,3-4H2,1-2H3 |
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InChI Key | HABNNYNSJFKZFE-UHFFFAOYSA-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 | - Alkylthiol
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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 | |
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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 | |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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3-Mercapto-2-methylpentanol,1TMS,isomer #1 | CCC(S)C(C)CO[Si](C)(C)C | 1191.4 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,1TMS,isomer #2 | CCC(S[Si](C)(C)C)C(C)CO | 1262.2 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,2TMS,isomer #1 | CCC(S[Si](C)(C)C)C(C)CO[Si](C)(C)C | 1356.8 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,2TMS,isomer #1 | CCC(S[Si](C)(C)C)C(C)CO[Si](C)(C)C | 1384.5 | Standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,1TBDMS,isomer #1 | CCC(S)C(C)CO[Si](C)(C)C(C)(C)C | 1408.4 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,1TBDMS,isomer #2 | CCC(S[Si](C)(C)C(C)(C)C)C(C)CO | 1487.9 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,2TBDMS,isomer #1 | CCC(S[Si](C)(C)C(C)(C)C)C(C)CO[Si](C)(C)C(C)(C)C | 1776.2 | Semi standard non polar | 33892256 | 3-Mercapto-2-methylpentanol,2TBDMS,isomer #1 | CCC(S[Si](C)(C)C(C)(C)C)C(C)CO[Si](C)(C)C(C)(C)C | 1831.1 | Standard non polar | 33892256 |
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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 - 3-Mercapto-2-methylpentanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0fc0-9400000000-6a96beee4e6925912cfc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Mercapto-2-methylpentanol GC-MS (1 TMS) - 70eV, Positive | splash10-0fml-9700000000-182ee26d726f523c738b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Mercapto-2-methylpentanol 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 - 3-Mercapto-2-methylpentanol 10V, Positive-QTOF | splash10-00kr-3900000000-bcf097663076a6d3cd57 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 20V, Positive-QTOF | splash10-016r-9800000000-6306fce168909465c6f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 40V, Positive-QTOF | splash10-002f-9000000000-78b239d246d6dc9e3188 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 10V, Negative-QTOF | splash10-001j-9800000000-23885597b866fac9d03a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 20V, Negative-QTOF | splash10-00lr-9800000000-b7d576d27f3db74d0e0e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 40V, Negative-QTOF | splash10-053u-9100000000-1f041a051a070aada9ab | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 10V, Positive-QTOF | splash10-0uyi-9700000000-967c2da19c7272c1162e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 20V, Positive-QTOF | splash10-005c-9100000000-8d764e465efd2d1d830f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 40V, Positive-QTOF | splash10-002f-9100000000-2f5f5de87bae577bccdf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 10V, Negative-QTOF | splash10-001i-1900000000-1d46a0a5ee1d8caf4bf5 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 20V, Negative-QTOF | splash10-001j-9500000000-0a86d224f87c365a96d3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Mercapto-2-methylpentanol 40V, Negative-QTOF | splash10-001i-9000000000-7e25bd9b3592f2f18788 | 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) | 2021-09-25 | 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 |
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