Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-01 18:49:19 UTC |
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Update Date | 2021-09-26 22:49:00 UTC |
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HMDB ID | HMDB0242566 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | (2R)-3-Sulfanylpropane-1,2-diol |
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Description | (2R)-3-Sulfanylpropane-1,2-diol, also known as 1-monothioglycerol or alpha-thiolglycerol, belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. Based on a literature review a significant number of articles have been published on (2R)-3-Sulfanylpropane-1,2-diol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-3-sulfanylpropane-1,2-diol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-3-Sulfanylpropane-1,2-diol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 |
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Synonyms | Value | Source |
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1-Mercapto-2,3-propanediol | ChEBI | 1-Mercaptoglycerol | ChEBI | 1-Monothioglycerol | ChEBI | 1-Thio-2,3-propanediol | ChEBI | 1-Thioglycerol | ChEBI | 2,3-Dihydroxypropanethiol | ChEBI | 3-Mercapto-1,2-propanediol | ChEBI | 3-Mercaptopropane-1,2-diol | ChEBI | alpha-Thiolglycerol | ChEBI | Monothioglycerin | ChEBI | Thioglycerin | ChEBI | Thioglycerine | ChEBI | Thioglycerol | ChEBI | a-Thiolglycerol | Generator | Α-thiolglycerol | Generator | (2R)-3-Sulphanylpropane-1,2-diol | Generator | Mercaptoglycerol | HMDB | Thioglycerol sodium salt | HMDB | alpha-Thioglycerol | HMDB | Monothioglycerol | HMDB |
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Chemical Formula | C3H8O2S |
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Average Molecular Weight | 108.16 |
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Monoisotopic Molecular Weight | 108.024500672 |
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IUPAC Name | 3-sulfanylpropane-1,2-diol |
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Traditional Name | thioglycerol |
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CAS Registry Number | Not Available |
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SMILES | OCC(O)CS |
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InChI Identifier | InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2 |
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InChI Key | PJUIMOJAAPLTRJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | 1,2-diols |
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Alternative Parents | |
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Substituents | - Secondary alcohol
- 1,2-diol
- Alkylthiol
- Hydrocarbon derivative
- Primary alcohol
- Organosulfur compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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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(2R)-3-Sulfanylpropane-1,2-diol | OCC(O)CS | 2067.7 | Standard polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol | OCC(O)CS | 1004.8 | Standard non polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol | OCC(O)CS | 1086.1 | Semi standard non polar | 33892256 |
DerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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(2R)-3-Sulfanylpropane-1,2-diol,3TMS,isomer #1 | C[Si](C)(C)OCC(CS[Si](C)(C)C)O[Si](C)(C)C | 1441.2 | Semi standard non polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol,3TMS,isomer #1 | C[Si](C)(C)OCC(CS[Si](C)(C)C)O[Si](C)(C)C | 1434.2 | Standard non polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol,3TMS,isomer #1 | C[Si](C)(C)OCC(CS[Si](C)(C)C)O[Si](C)(C)C | 1347.2 | Standard polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2079.4 | Semi standard non polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2063.7 | Standard non polar | 33892256 | (2R)-3-Sulfanylpropane-1,2-diol,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC(CS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1802.0 | Standard 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 - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive | splash10-000t-9000000000-937c67e2c7b823b80216 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | 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 - (2R)-3-Sulfanylpropane-1,2-diol 10V, Positive-QTOF | splash10-0a4i-3900000000-512a5a503dd4026c583d | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 20V, Positive-QTOF | splash10-0a4l-9400000000-cf03658081085c959817 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 40V, Positive-QTOF | splash10-05fs-9000000000-fedf74311cd216b18075 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 10V, Negative-QTOF | splash10-0a4i-9800000000-9bfec54c8bf64d48f4d0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 20V, Negative-QTOF | splash10-0a4i-9300000000-6da4431446d64dc341e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 40V, Negative-QTOF | splash10-05gl-9000000000-bcb11731c61011d53b5a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 10V, Positive-QTOF | splash10-00dl-9000000000-5eddb9f1d45b223dd06d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 20V, Positive-QTOF | splash10-0a4j-9000000000-22b4bf1f0fd4c448a17d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 40V, Positive-QTOF | splash10-0002-9000000000-787c3ad62783d2fdbf63 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 10V, Negative-QTOF | splash10-0a4i-5900000000-6d44cab863da6efc69d3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 20V, Negative-QTOF | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2R)-3-Sulfanylpropane-1,2-diol 40V, Negative-QTOF | splash10-001i-9000000000-9a9470deaa33746cef91 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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