Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:17 UTC |
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Update date | 2020-02-24 19:10:57 UTC |
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Primary ID | FDB008846 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide |
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Description | (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide 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) (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), onion-family vegetables, welsh onions (Allium fistulosum), garden onion (var.), and red onion. This could make (Z)-methyl 3-(methylsulfinyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide. |
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CAS Number | 104228-50-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H10OS3 |
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IUPAC name | (1E)-3-methanesulfinyl-1-(methyldisulfanyl)prop-1-ene |
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InChI Identifier | InChI=1S/C5H10OS3/c1-7-8-4-3-5-9(2)6/h3-4H,5H2,1-2H3/b4-3+ |
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InChI Key | CXAHNLQTKCEOAB-ONEGZZNKSA-N |
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Isomeric SMILES | CSS\C=C\CS(C)=O |
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Average Molecular Weight | 182.327 |
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Monoisotopic Molecular Weight | 181.989377012 |
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Classification |
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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 | - 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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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0j4m-9300000000-4df2e073c528fe4f5b50 | Spectrum | Predicted GC-MS | (E)-Methyl 3-(methylsulfinyl)-1-propenyl disulfide, 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 | splash10-001i-0900000000-469faad6dc4ccd67df3f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f89-4900000000-239e3b10285164b70afc | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00r7-9300000000-b7a5adf12df3bba0619a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-9600000000-ccd22baa1d9a77b7bdd2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-9000000000-2fe95b86cc939f50b66c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9000000000-1d38ef35ff3ce0e8432c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03e9-9600000000-35b9e547aa1762b50ef7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01ot-9100000000-6b4404a44ab3a43c10c3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9000000000-cdf9f1e18231dba503f4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-2900000000-2087ed8747164df6b2d7 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01e9-9600000000-d963d6f84363bb9f1628 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-9000000000-77a8dbc14d42374b113a | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | DYJ25-U:DYV30-A |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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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 | |
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