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 21:12:11 UTC |
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Update Date | 2022-03-07 02:54:48 UTC |
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HMDB ID | HMDB0036138 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Tetrahydro-2-methyl-3-furanthiol |
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Description | Tetrahydro-2-methyl-3-furanthiol belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Tetrahydro-2-methyl-3-furanthiol is a beef, chicken, and meat tasting compound. Based on a literature review very few articles have been published on Tetrahydro-2-methyl-3-furanthiol. |
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Structure | InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3 |
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Synonyms | Value | Source |
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1,4-anhydro-2,5-Dideoxy-3-thio-pentitol | HMDB | 2-Methyl-3-mercaptotetrahydrofuran | HMDB | 2-Methyl-3-tetrahydrofuranthiol | HMDB | 2-Methyltetrahydrofuran-3-thiol | HMDB | 3-mercapto-2-Methyltetrahydrofuran | HMDB |
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Chemical Formula | C5H10OS |
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Average Molecular Weight | 118.197 |
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Monoisotopic Molecular Weight | 118.045235632 |
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IUPAC Name | 2-methyloxolane-3-thiol |
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Traditional Name | 2-methyloxolane-3-thiol |
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CAS Registry Number | 57124-87-5 |
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SMILES | CC1OCCC1S |
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InChI Identifier | InChI=1S/C5H10OS/c1-4-5(7)2-3-6-4/h4-5,7H,2-3H2,1H3 |
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InChI Key | DBPHPBLAKVZXOY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrahydrofurans |
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Sub Class | Not Available |
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Direct Parent | Tetrahydrofurans |
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Alternative Parents | |
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Substituents | - Tetrahydrofuran
- Oxacycle
- Ether
- Dialkyl ether
- Alkylthiol
- Organic oxygen compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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Tetrahydro-2-methyl-3-furanthiol | CC1OCCC1S | 1305.5 | Standard polar | 33892256 | Tetrahydro-2-methyl-3-furanthiol | CC1OCCC1S | 865.5 | Standard non polar | 33892256 | Tetrahydro-2-methyl-3-furanthiol | CC1OCCC1S | 928.6 | 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 - Tetrahydro-2-methyl-3-furanthiol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-9000000000-063d174ccba545979452 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 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 - Tetrahydro-2-methyl-3-furanthiol 10V, Positive-QTOF | splash10-014i-4900000000-73837ef6a7a171e6a4b0 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Positive-QTOF | splash10-014i-9600000000-7ca78ce647eb6d381527 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Positive-QTOF | splash10-0adl-9000000000-ea57423fccbfb5ec37fb | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Negative-QTOF | splash10-014i-3900000000-3eafb1c1e7ad38ee9618 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Negative-QTOF | splash10-014i-5900000000-607383ce6d8711584d3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Negative-QTOF | splash10-001i-9000000000-21f3140350ec5c0ff448 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Negative-QTOF | splash10-00sj-9100000000-4db676c7819de9d5dee1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Negative-QTOF | splash10-00di-9000000000-807c8472de502d39034f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Negative-QTOF | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 10V, Positive-QTOF | splash10-01bi-8900000000-39722ee4d21635cf5e31 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 20V, Positive-QTOF | splash10-00dm-9100000000-668f98019e08647c036d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Tetrahydro-2-methyl-3-furanthiol 40V, Positive-QTOF | splash10-0075-9000000000-b81b9c1852d1ac6b1776 | 2021-09-22 | 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 |
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