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 17:50:07 UTC |
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Update Date | 2022-03-07 02:53:22 UTC |
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HMDB ID | HMDB0032496 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Propyl propane thiosulfonate |
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Description | Propyl propane thiosulfonate belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Propyl propane thiosulfonate is an alliaceous and roasted tasting compound. Propyl propane thiosulfonate has been detected, but not quantified in, garden onions (Allium cepa). This could make propyl propane thiosulfonate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Propyl propane thiosulfonate. |
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Structure | COC(=O)C(C1CCCC(=O)C1)C(=O)OC InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3 |
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Synonyms | Value | Source |
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Propyl propane thiosulfonic acid | Generator | Propyl propane thiosulphonate | Generator | Propyl propane thiosulphonic acid | Generator | Dipropyl thiosulfonate | HMDB | Propyl propanethiosulfonate | HMDB | 1,3-Dimethyl 2-(3-oxocyclohexyl)propanedioic acid | Generator |
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Chemical Formula | C11H16O5 |
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Average Molecular Weight | 228.2417 |
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Monoisotopic Molecular Weight | 228.099773622 |
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IUPAC Name | 1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate |
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Traditional Name | 1,3-dimethyl 2-(3-oxocyclohexyl)propanedioate |
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CAS Registry Number | 1113-13-9 |
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SMILES | COC(=O)C(C1CCCC(=O)C1)C(=O)OC |
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InChI Identifier | InChI=1S/C11H16O5/c1-15-10(13)9(11(14)16-2)7-4-3-5-8(12)6-7/h7,9H,3-6H2,1-2H3 |
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InChI Key | XRRVFMYYAGGSJO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Dicarboxylic acids and derivatives |
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Direct Parent | Dicarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - 1,3-dicarbonyl compound
- Dicarboxylic acid or derivatives
- Methyl ester
- Cyclic ketone
- Ketone
- Carboxylic acid ester
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Not Available |
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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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Propyl propane thiosulfonate,1TMS,isomer #1 | COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C)CCC1 | 1729.6 | Semi standard non polar | 33892256 | Propyl propane thiosulfonate,1TMS,isomer #1 | COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C)CCC1 | 1675.4 | Standard non polar | 33892256 | Propyl propane thiosulfonate,1TMS,isomer #2 | COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C)C1 | 1729.9 | Semi standard non polar | 33892256 | Propyl propane thiosulfonate,1TMS,isomer #2 | COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C)C1 | 1692.3 | Standard non polar | 33892256 | Propyl propane thiosulfonate,1TBDMS,isomer #1 | COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC1 | 1947.7 | Semi standard non polar | 33892256 | Propyl propane thiosulfonate,1TBDMS,isomer #1 | COC(=O)C(C(=O)OC)C1C=C(O[Si](C)(C)C(C)(C)C)CCC1 | 1885.1 | Standard non polar | 33892256 | Propyl propane thiosulfonate,1TBDMS,isomer #2 | COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C(C)(C)C)C1 | 1949.9 | Semi standard non polar | 33892256 | Propyl propane thiosulfonate,1TBDMS,isomer #2 | COC(=O)C(C(=O)OC)C1CCC=C(O[Si](C)(C)C(C)(C)C)C1 | 1874.9 | 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 - Propyl propane thiosulfonate GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9710000000-b851f54033bb9f192ca6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Propyl propane thiosulfonate 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 - Propyl propane thiosulfonate 10V, Positive-QTOF | splash10-004i-0490000000-f302dbe0149cd115f3d3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Positive-QTOF | splash10-0002-9650000000-9efa91298ca958e882cc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Positive-QTOF | splash10-0a4i-3900000000-f1abef33ee3301958b8a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Negative-QTOF | splash10-004i-0390000000-571c5d75bccb19aa7531 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Negative-QTOF | splash10-00p0-0950000000-3e49ffbffe05d4e560b9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Negative-QTOF | splash10-0a4r-3900000000-97aee02cdbb6e9c60de2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Positive-QTOF | splash10-01t9-0490000000-6d8c83e120f55359afc5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Positive-QTOF | splash10-002b-9630000000-9a71de85a2b3273ec5c1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Positive-QTOF | splash10-004i-9000000000-566668aea8ffd8d67ff9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 10V, Negative-QTOF | splash10-004i-0950000000-d08b630aa868e9ab60de | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 20V, Negative-QTOF | splash10-0a6r-1920000000-09b0b1ba1cc8f67db0c6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Propyl propane thiosulfonate 40V, Negative-QTOF | splash10-0551-7930000000-7b0aff85643ba9f997e9 | 2021-09-22 | 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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