Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:26 UTC |
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Update Date | 2023-02-21 17:23:00 UTC |
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HMDB ID | HMDB0033045 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl 1-(ethylthio)propyl disulfide |
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Description | Ethyl 1-(ethylthio)propyl disulfide belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. Ethyl 1-(ethylthio)propyl disulfide has been detected, but not quantified in, fruits. This could make ethyl 1-(ethylthio)propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethyl 1-(ethylthio)propyl disulfide. |
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Structure | InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3 |
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Synonyms | Value | Source |
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Ethyl 1-(ethylthio)propyl disulphide | Generator | 1-(Ethyldisulphanyl)-1-(ethylsulphanyl)propane | HMDB |
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Chemical Formula | C7H16S3 |
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Average Molecular Weight | 196.397 |
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Monoisotopic Molecular Weight | 196.041412582 |
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IUPAC Name | 1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane |
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Traditional Name | 1-(ethyldisulfanyl)-1-(ethylsulfanyl)propane |
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CAS Registry Number | 183554-18-9 |
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SMILES | CCSSC(CC)SCC |
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InChI Identifier | InChI=1S/C7H16S3/c1-4-7(8-5-2)10-9-6-3/h7H,4-6H2,1-3H3 |
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InChI Key | WWQMZZWQEKRNPT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. |
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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 | Dialkyldisulfides |
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Direct Parent | Dialkyldisulfides |
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Alternative Parents | |
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Substituents | - Dialkyldisulfide
- Dialkylthioether
- Sulfenyl compound
- Thioether
- 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 | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 23.49 mg/L @ 25 °C (est) | The Good Scents Company Information System | LogP | Not Available | Not Available |
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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 IndicesUnderivatized |
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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 - Ethyl 1-(ethylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-8900000000-002c6232a181c8d5db91 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 1-(ethylthio)propyl 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 - Ethyl 1-(ethylthio)propyl disulfide 10V, Positive-QTOF | splash10-03dr-7900000000-f0225f236ac5bba6da0d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 20V, Positive-QTOF | splash10-01ox-9200000000-e024edf46082b3b4d648 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 40V, Positive-QTOF | splash10-03di-9100000000-3dec8d26f2bfbcd026bb | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 10V, Negative-QTOF | splash10-02ta-4900000000-647b5d3e4ad5a6873725 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 20V, Negative-QTOF | splash10-03di-9500000000-91056445996017818bdc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 40V, Negative-QTOF | splash10-03di-9000000000-856b0723b6944bec10e5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 10V, Negative-QTOF | splash10-0btc-9000000000-3eb41b0bb5e71cd5a19b | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 20V, Negative-QTOF | splash10-08fr-9000000000-22c502e409fb55958500 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 40V, Negative-QTOF | splash10-03di-9000000000-53bfc1d3c238ef1efbaa | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 10V, Positive-QTOF | splash10-014i-2900000000-21de91c0a611a187846e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 20V, Positive-QTOF | splash10-03di-9200000000-322fee97b720a456ce9e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 1-(ethylthio)propyl disulfide 40V, Positive-QTOF | splash10-03di-9000000000-f69c421e0c2f29fe2d88 | 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 | FDB011038 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013528 |
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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 | 101413778 |
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PDB ID | Not Available |
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ChEBI ID | 173962 |
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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 | rw1631321 |
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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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