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 03:04:23 UTC |
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Update Date | 2023-02-21 17:28:40 UTC |
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HMDB ID | HMDB0041391 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (E)-Methyl 1-propenyl disulfide |
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Description | (E)-Methyl 1-propenyl disulfide, also known as (1Z)-1-(methyldisulphanyl)prop-1-ene, belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl) (E)-Methyl 1-propenyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), garden onions (Allium cepa), red onion, onion-family vegetables, and green onion. This could make (e)-methyl 1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-Methyl 1-propenyl disulfide. |
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Structure | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3- |
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Synonyms | Value | Source |
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(e)-Methyl 1-propenyl disulphide | Generator | (1Z)-1-(Methyldisulphanyl)prop-1-ene | HMDB | (Z)-Methyl 1-propenyl disulphide | HMDB |
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Chemical Formula | C4H8S2 |
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Average Molecular Weight | 120.236 |
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Monoisotopic Molecular Weight | 120.006741636 |
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IUPAC Name | (1Z)-1-(methyldisulfanyl)prop-1-ene |
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Traditional Name | (1Z)-1-(methyldisulfanyl)prop-1-ene |
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CAS Registry Number | 23838-19-9 |
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SMILES | CSS\C=C/C |
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InChI Identifier | InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3/b4-3- |
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InChI Key | FUDUFCLRGSEHAJ-ARJAWSKDSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic disulfides. These are organosulfur compounds with the general formula RSSR' (R,R' = alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Organic disulfides |
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Sub Class | Not Available |
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Direct Parent | Organic disulfides |
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Alternative Parents | |
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Substituents | - Organic disulfide
- 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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(E)-Methyl 1-propenyl disulfide | CSS\C=C/C | 1255.0 | Standard polar | 33892256 | (E)-Methyl 1-propenyl disulfide | CSS\C=C/C | 905.4 | Standard non polar | 33892256 | (E)-Methyl 1-propenyl disulfide | CSS\C=C/C | 934.4 | Semi standard non polar | 33892256 |
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Spectra |
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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 - (E)-Methyl 1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-006y-9000000000-29535f309e30853ecfb5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-Methyl 1-propenyl disulfide 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 - (E)-Methyl 1-propenyl disulfide 10V, Positive-QTOF | splash10-00di-2900000000-2d2360ac26f02b7cf56b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 20V, Positive-QTOF | splash10-00dl-9200000000-a40b53904e8090bd57f2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 40V, Positive-QTOF | splash10-0006-9000000000-3984de1e627880fa4573 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 10V, Negative-QTOF | splash10-014i-3900000000-ba06b32fd03b6da91c12 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 20V, Negative-QTOF | splash10-00dm-9000000000-8f8276ef108e70394aa1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 40V, Negative-QTOF | splash10-00dl-9000000000-536cd82dbfe1b54c099d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 10V, Negative-QTOF | splash10-0002-9000000000-d8d46c9e250d128713ce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 20V, Negative-QTOF | splash10-0002-9000000000-314f271342e689564cc1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 40V, Negative-QTOF | splash10-004i-9000000000-85a088a8d151d726cfc9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 10V, Positive-QTOF | splash10-00fr-9100000000-4598a7e8740406313ba3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 20V, Positive-QTOF | splash10-00di-9000000000-7884766dbe441f70793b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-Methyl 1-propenyl disulfide 40V, Positive-QTOF | splash10-00dl-9000000000-7ac4d23cbbb2c76ee18c | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB021326 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 4828837 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 6164465 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1630901 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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