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 17:53:31 UTC |
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Update Date | 2022-03-07 02:53:34 UTC |
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HMDB ID | HMDB0033061 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(Methylsulfinyl)propyl propyl disulfide |
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Description | 1-(Methylsulfinyl)propyl propyl disulfide, also known as 1-methanesulphinyl-1-(propyldisulphanyl)propane, belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). 1-(Methylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), red onion, welsh onions (Allium fistulosum), green onion, and onion-family vegetables. This could make 1-(methylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(Methylsulfinyl)propyl propyl disulfide. |
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Structure | InChI=1S/C7H16OS3/c1-4-6-9-10-7(5-2)11(3)8/h7H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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1-(Methylsulphinyl)propyl propyl disulphide | Generator | 1-Methanesulphinyl-1-(propyldisulphanyl)propane | HMDB |
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Chemical Formula | C7H16OS3 |
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Average Molecular Weight | 212.396 |
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Monoisotopic Molecular Weight | 212.036327204 |
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IUPAC Name | 1-methanesulfinyl-1-(propyldisulfanyl)propane |
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Traditional Name | 1-methanesulfinyl-1-(propyldisulfanyl)propane |
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CAS Registry Number | 132216-21-8 |
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SMILES | CCCSSC(CC)S(C)=O |
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InChI Identifier | InChI=1S/C7H16OS3/c1-4-6-9-10-7(5-2)11(3)8/h7H,4-6H2,1-3H3 |
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InChI Key | SEEVCAXKLHCWMN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfoxides |
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Sub Class | Not Available |
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Direct Parent | Sulfoxides |
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Alternative Parents | |
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Substituents | - Dialkyldisulfide
- Sulfoxide
- Organic disulfide
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- 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 | 1310 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 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-(Methylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9700000000-41b655b58f489921b4a5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 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-(Methylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF | splash10-01ot-4920000000-64f9efa1eab001fa48da | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF | splash10-0a4l-9800000000-f86a5346972db26949b7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF | splash10-004l-9100000000-efb9c10016d829274469 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF | splash10-03di-9100000000-b37a5efecbfef6a772f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF | splash10-03di-9100000000-75ef4e0849c0cabecc73 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF | splash10-03di-9000000000-f51d72d356c0a8670927 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF | splash10-00tr-4900000000-c50472a68ecdf2ba7343 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF | splash10-004i-9200000000-27f66f5d7a23fe8957f1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF | splash10-002f-9000000000-fe40cb37fa4c348b4864 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF | splash10-03di-9210000000-e059c4d855f463f8ec6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF | splash10-03mi-9000000000-ff244893be210255925f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(Methylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF | splash10-03k9-9000000000-e8e58fd209c455e91e0d | 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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