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 00:55:35 UTC |
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Update Date | 2022-03-07 02:56:12 UTC |
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HMDB ID | HMDB0039459 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Di-2-propenyl pentasulfide |
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Description | Di-2-propenyl pentasulfide belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. Di-2-propenyl pentasulfide has been detected, but not quantified in, several different foods, such as soft-necked garlics (Allium sativum L. var. sativum), garden onion (var.), garlics (Allium sativum), red onion, and garden onions (Allium cepa). This could make di-2-propenyl pentasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl pentasulfide. |
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Structure | InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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Synonyms | Value | Source |
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Di-2-propenyl pentasulphide | Generator | 4,5,6,7,8-Pentathia-1,10-undecadiene | HMDB | Allyl pentasulfide | HMDB | Diallyl pentasulfide | HMDB | Bis(prop-2-en-1-yl)pentasulphane | Generator |
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Chemical Formula | C6H10S5 |
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Average Molecular Weight | 242.469 |
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Monoisotopic Molecular Weight | 241.93860377 |
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IUPAC Name | bis(prop-2-en-1-yl)pentasulfane |
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Traditional Name | bis(prop-2-en-1-yl)pentasulfane |
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CAS Registry Number | 118686-45-6 |
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SMILES | C=CCSSSSSCC=C |
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InChI Identifier | InChI=1S/C6H10S5/c1-3-5-7-9-11-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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InChI Key | CPDTWYIIHJBBCB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Allyl sulfur compounds |
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Sub Class | Not Available |
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Direct Parent | Allyl sulfur compounds |
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Alternative Parents | |
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Substituents | - Allyl sulfur compound
- Sulfenyl compound
- 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 | 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 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 - Di-2-propenyl pentasulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9010000000-9367bd590ffd4487576a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Di-2-propenyl pentasulfide 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 - Di-2-propenyl pentasulfide 10V, Positive-QTOF | splash10-0006-4290000000-63c48a91e023a0a15f38 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Positive-QTOF | splash10-0fkc-9540000000-8142931119d8113d73c7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Positive-QTOF | splash10-0006-9100000000-9e5400f2307c7ed06930 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Negative-QTOF | splash10-0f6x-5790000000-8e6592776de382f9790f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Negative-QTOF | splash10-00dl-9530000000-091499fb9f168db74b07 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Negative-QTOF | splash10-0gbl-8910000000-ba583e68258ea6c8ff41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Negative-QTOF | splash10-0002-9200000000-640a08365861fc14b722 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Negative-QTOF | splash10-0002-9100000000-34f615adb85fea9dd974 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Negative-QTOF | splash10-0002-9000000000-18afb8ad76c86ddaf888 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 10V, Positive-QTOF | splash10-0uki-4900000000-776bd0cd63dff5b21b54 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 20V, Positive-QTOF | splash10-0fk9-9500000000-0e1d36ec82002f89c419 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Di-2-propenyl pentasulfide 40V, Positive-QTOF | splash10-0006-9000000000-841d0ca93ff319682365 | 2021-09-24 | Wishart Lab | View Spectrum |
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