Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:31 UTC |
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Update date | 2019-11-26 03:04:41 UTC |
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Primary ID | FDB011214 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Di-2-propenyl tetrasulfide |
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Description | Di-2-propenyl tetrasulfide, also known as diallyltetrasulfide, 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 tetrasulfide is a strong, garlic, and onion tasting compound. Di-2-propenyl tetrasulfide has been detected, but not quantified in, several different foods, such as onion-family vegetables, welsh onions (Allium fistulosum), garden onion (var.), garlics (Allium sativum), and soft-necked garlics (Allium sativum L. var. sativum). This could make di-2-propenyl tetrasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl tetrasulfide. |
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CAS Number | 2444-49-7 |
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Structure | |
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Synonyms | Synonym | Source |
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Di-2-propenyl tetrasulphide | Generator | Diallyltetrasulfide | MeSH | 1,4-Diallyltetrasulfane | HMDB | 4,5,6,7-Tetrathia-1,9-decadiene | HMDB | Allyl tetrasulfide, 8ci | HMDB | DATS | HMDB | Dially tetrasulfide | HMDB | Diallyl tetrasulfide | HMDB | Diallyl tetrasulphide | HMDB | Tetrasulfide, di-2-propenyl | HMDB | Bis(prop-2-en-1-yl)tetrasulphane | Generator | Allyl tetrasulfide, 8CI | db_source |
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Predicted Properties | |
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Chemical Formula | C6H10S4 |
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IUPAC name | bis(prop-2-en-1-yl)tetrasulfane |
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InChI Identifier | InChI=1S/C6H10S4/c1-3-5-7-9-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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InChI Key | RMKCQUWJDRTEHE-UHFFFAOYSA-N |
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Isomeric SMILES | C=CCSSSSCC=C |
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Average Molecular Weight | 210.404 |
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Monoisotopic Molecular Weight | 209.96653308 |
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Classification |
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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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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 34.25%; H 4.79%; S 60.96% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp16 122° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Di-2-propenyl tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-f84aaf8493d9cbb5cf8b | Spectrum | Predicted GC-MS | Di-2-propenyl tetrasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-5490000000-c027daf3efac29cdbbfa | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9610000000-61fa2d25be887bd81cf7 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-435255ae970f43b097e1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5890000000-d5ff6a742a873f36b4ed | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9510000000-da7495c0a50691283d49 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fsu-9700000000-ef81d51bf6ab7316cba4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0gvt-9800000000-f00d869e8582923da419 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-fe927f3262b47bd93892 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02ta-9000000000-29daaaf3166f8605485c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-6900000000-1be467cdc57c54f4b953 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9200000000-c015770e10927df0d0a4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03k9-9100000000-293a186bf29e4ad5ff44 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 68077 |
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ChEMBL ID | CHEMBL1947232 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 75552 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33202 |
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CRC / DFC (Dictionary of Food Compounds) ID | GFK72-P:GFK72-P |
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EAFUS ID | Not Available |
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Dr. Duke ID | DIALLYL-TETRASULFIDE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1582941 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Descriptor | ID | Definition | Reference |
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anti bacterial | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | antioxidant | 22586 | A substance that opposes oxidation or inhibits reactions brought about by dioxygen or peroxides. In European countries, E-numbers for permitted antioxidant food additives are from E 300 to E 324. | DUKE | anti septic | 33281 | A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans. | DUKE | anti staphylococcic | 33282 | A substance that kills or slows the growth of bacteria. | DUKE | pesticide | 25944 | Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. | DUKE |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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strong |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| garlic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| onion |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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