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 17:41:30 UTC |
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Update Date | 2023-02-21 17:19:59 UTC |
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HMDB ID | HMDB0031185 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,2,4,5-Tetrathiane |
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Description | 1,2,4,5-Tetrathiane belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms. 1,2,4,5-Tetrathiane has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 1,2,4,5-tetrathiane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,2,4,5-Tetrathiane. |
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Structure | InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2 |
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Synonyms | Value | Source |
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1,2,4,5-Tetrathiacyclohexane | HMDB | S-Tetrathiane | HMDB |
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Chemical Formula | C2H4S4 |
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Average Molecular Weight | 156.313 |
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Monoisotopic Molecular Weight | 155.919582888 |
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IUPAC Name | 1,2,4,5-tetrathiane |
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Traditional Name | 1,2,4,5-tetrathiane |
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CAS Registry Number | 291-22-5 |
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SMILES | C1SSCSS1 |
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InChI Identifier | InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2 |
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InChI Key | VXTWQLLUXWBOGW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tetrathianes. These are organic compounds containing a tetrathiane ring, which is a six-member saturated aliphatic ring made up of four sulfur atoms and two carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Tetrathianes |
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Sub Class | Not Available |
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Direct Parent | Tetrathianes |
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Alternative Parents | |
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Substituents | - 1,2,4,5-tetrathiane
- Organic disulfide
- Hydrocarbon derivative
- 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 | 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 | Solid |
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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 IndicesUnderivatized |
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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 - 1,2,4,5-Tetrathiane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9600000000-465cf97ce3f7bf834e88 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,4,5-Tetrathiane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,4,5-Tetrathiane 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 - 1,2,4,5-Tetrathiane 10V, Positive-QTOF | splash10-0a4i-0900000000-c89fc8ac95bf72d31142 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Positive-QTOF | splash10-0a4i-1900000000-47fa6a4b4017a12215d7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Positive-QTOF | splash10-004i-9100000000-da3744d8381a2e27b4fd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Negative-QTOF | splash10-0udl-8900000000-fc7210011507828dda23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Negative-QTOF | splash10-0udl-7900000000-462139c39ed88de3d1fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Negative-QTOF | splash10-0a4l-9500000000-865b7618cdb45a0f57b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Positive-QTOF | splash10-0a4i-0900000000-45d63b9346e84b98fc65 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Positive-QTOF | splash10-0a6r-7900000000-349a3df3611917ac17e2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Positive-QTOF | splash10-004i-9000000000-b12f1ba91fad5dc06f95 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 10V, Negative-QTOF | splash10-0udi-2900000000-fc5192835e7e5970f862 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 20V, Negative-QTOF | splash10-004i-9000000000-8137fa596dc94a01a293 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,4,5-Tetrathiane 40V, Negative-QTOF | splash10-0ufr-7900000000-5dfb6dbf2e2507d94255 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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