| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:14:07 UTC |
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| Update date | 2019-11-26 03:17:02 UTC |
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| Primary ID | FDB019061 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Di-2-propenyl hexasulfide |
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| Description | Di-2-propenyl hexasulfide 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 hexasulfide has been detected, but not quantified in, several different foods, such as garden onions (Allium cepa), green onion, welsh onions (Allium fistulosum), red onion, and soft-necked garlics (Allium sativum L. var. sativum). This could make di-2-propenyl hexasulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Di-2-propenyl hexasulfide. |
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| CAS Number | 137443-18-6 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Not Available | Not Available |
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| Predicted Properties | |
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| Chemical Formula | C6H10S6 |
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| IUPAC name | bis(prop-2-en-1-yl)hexasulfane |
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| InChI Identifier | InChI=1S/C6H10S6/c1-3-5-7-9-11-12-10-8-6-4-2/h3-4H,1-2,5-6H2 |
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| InChI Key | RUEMHHSAZHTSOK-UHFFFAOYSA-N |
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| Isomeric SMILES | C=CCSSSSSSCC=C |
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| Average Molecular Weight | 274.534 |
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| Monoisotopic Molecular Weight | 273.91067446 |
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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: Source: Biological location: |
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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 26.25%; H 3.67%; S 70.08% | DFC |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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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 hexasulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9010000000-e1be541d5348f6427b28 | Spectrum | | Predicted GC-MS | Di-2-propenyl hexasulfide, 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 | splash10-00di-4290000000-e6b676548f8c8961e856 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9550000000-b7610c64e34b9665b94f | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9100000000-c176f39e97ac3dd1e1a5 | 2016-08-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-4980000000-f21d7298a8f07a0b9548 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9640000000-97f6739b4b939a0ed2fc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-015m-7920000000-37dfb5f1f9a5c0792ead | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0uk9-2920000000-9aaf5dc7fc0d7ff7e790 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fk9-9500000000-e072e24353ab805325c8 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9000000000-27c5e4945e9abb55c9f5 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9600000000-c220e0d702d5f1710327 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-1900000000-af69843eb8053fdc9353 | 2021-09-22 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9100000000-ce0d552d611cc2c7b393 | 2021-09-22 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 8057688 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 9882013 |
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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 | HMDB39460 |
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| CRC / DFC (Dictionary of Food Compounds) ID | LOG93-Q:LOG93-Q |
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| EAFUS ID | Not Available |
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| Dr. Duke ID | DIALLYL-HEXASULFIDE |
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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 | Not Available |
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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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| 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 |
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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 | Not Available |
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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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