Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:42:41 UTC |
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Update Date | 2023-02-21 17:28:33 UTC |
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HMDB ID | HMDB0041066 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | S-Propyl thiosulfate |
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Description | S-Propyl thiosulfate belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). S-Propyl thiosulfate has been detected, but not quantified in, several different foods, such as onion-family vegetables, welsh onions (Allium fistulosum), garden onion (var.), green onion, and garden onions (Allium cepa). This could make S-propyl thiosulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on S-Propyl thiosulfate. |
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Structure | InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6) |
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Synonyms | Value | Source |
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S-Propyl thiosulfuric acid | Generator | S-Propyl thiosulphate | Generator | S-Propyl thiosulphuric acid | Generator | (Propylsulfanyl)sulfonate | HMDB | (Propylsulphanyl)sulphonate | HMDB | (Propylsulphanyl)sulphonic acid | HMDB |
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Chemical Formula | C3H8O3S2 |
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Average Molecular Weight | 156.224 |
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Monoisotopic Molecular Weight | 155.991485502 |
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IUPAC Name | (propylsulfanyl)sulfonic acid |
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Traditional Name | propylsulfanylsulfonic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCSS(O)(=O)=O |
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InChI Identifier | InChI=1S/C3H8O3S2/c1-2-3-7-8(4,5)6/h2-3H2,1H3,(H,4,5,6) |
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InChI Key | XXRSQNIODUGKPF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic thiosulfuric acids and derivatives |
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Sub Class | S-alkyl thiosulfates |
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Direct Parent | S-alkyl thiosulfates |
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Alternative Parents | |
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Substituents | - S-alkyl thiosulfate
- Sulfenyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- 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 | 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 | 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 IndicesUnderivatizedDerivatized |
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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 - S-Propyl thiosulfate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9200000000-fd76a216e856925a55b0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - S-Propyl thiosulfate 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Propyl thiosulfate 6V, Positive-QTOF | splash10-0udi-4900000000-f6dd98b8e8345b98ddaf | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - S-Propyl thiosulfate 6V, Negative-QTOF | splash10-0udi-4900000000-4ec2367fec604ef3183d | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 10V, Positive-QTOF | splash10-0a4i-6900000000-df6779607208b78fc6f1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 20V, Positive-QTOF | splash10-004i-9200000000-0b5fc323b5ca63095530 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 40V, Positive-QTOF | splash10-0006-9000000000-f996d8e5ef8aeffea6ed | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 10V, Negative-QTOF | splash10-0ue9-4900000000-2a52fdf2fc77fbb32252 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 20V, Negative-QTOF | splash10-0059-9200000000-9d23c1e8e8414d935d01 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 40V, Negative-QTOF | splash10-000f-9100000000-d1ace0533e0eb85ee9d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 10V, Positive-QTOF | splash10-004i-9100000000-a679be1907e2e4284eb7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 20V, Positive-QTOF | splash10-004i-9000000000-0108e8acb5ab5c4da55e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 40V, Positive-QTOF | splash10-0006-9000000000-d9417dd052d1a0d5e03b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 10V, Negative-QTOF | splash10-001i-9300000000-50ace7222c22de061380 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 20V, Negative-QTOF | splash10-001i-9000000000-b5d187eaa9c190d8afd4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - S-Propyl thiosulfate 40V, Negative-QTOF | splash10-001i-9000000000-9828d66ce601543c48eb | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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