| 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 dially tetrasulfide or 4,5,6,7-tetrathia-1,9-decadiene, 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 possibly neutral. Di-2-propenyl tetrasulfide is a strong, garlic, and onion tasting compound. Di-2-propenyl tetrasulfide has been detected, but not quantified in, a few different foods, such as garlics, onion-family vegetables, and soft-necked garlics. This could make di-2-propenyl tetrasulfide a potential biomarker for the consumption of these foods. |
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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 | | 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 | | Diallyltetrasulfide | MeSH | | 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-f84aaf8493d9cbb5cf8b | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-5490000000-c027daf3efac29cdbbfa | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9610000000-61fa2d25be887bd81cf7 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-435255ae970f43b097e1 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-5890000000-d5ff6a742a873f36b4ed | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9510000000-da7495c0a50691283d49 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0fsu-9700000000-ef81d51bf6ab7316cba4 | JSpectraViewer |
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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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