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 21:30:31 UTC |
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Update Date | 2022-03-07 02:54:53 UTC |
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HMDB ID | HMDB0036370 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-(2-Propenylsulfinyl)propyl propyl disulfide |
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Description | 1-(2-Propenylsulfinyl)propyl propyl 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). 1-(2-Propenylsulfinyl)propyl propyl disulfide has been detected, but not quantified in, several different foods, such as garden onion (var.), onion-family vegetables, welsh onions (Allium fistulosum), garden onions (Allium cepa), and green onion. This could make 1-(2-propenylsulfinyl)propyl propyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 1-(2-Propenylsulfinyl)propyl propyl disulfide. |
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Structure | InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3 |
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Synonyms | Value | Source |
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1-(2-Propenylsulphinyl)propyl propyl disulphide | Generator | 1-(Prop-2-ene-1-sulphinyl)-1-(propyldisulphanyl)propane | HMDB |
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Chemical Formula | C9H18OS3 |
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Average Molecular Weight | 238.434 |
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Monoisotopic Molecular Weight | 238.051977268 |
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IUPAC Name | 1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane |
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Traditional Name | 1-(prop-2-ene-1-sulfinyl)-1-(propyldisulfanyl)propane |
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CAS Registry Number | Not Available |
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SMILES | CCCSSC(CC)S(=O)CC=C |
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InChI Identifier | InChI=1S/C9H18OS3/c1-4-7-11-12-9(6-3)13(10)8-5-2/h5,9H,2,4,6-8H2,1,3H3 |
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InChI Key | RXTXDUPUPZPPTO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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 | - Allyl sulfur compound
- Dialkyldisulfide
- 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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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 | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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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 - 1-(2-Propenylsulfinyl)propyl propyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9610000000-bf0e02ecc9d341801856 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-(2-Propenylsulfinyl)propyl 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 - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF | splash10-000m-9630000000-7463f708ed063b362d8d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF | splash10-0a6u-9700000000-8d997c6e238cf3436b6c | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF | splash10-002f-9100000000-1afce891bc6f3d9e6c8d | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF | splash10-000i-7950000000-694c1c66cb1c9dca7720 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF | splash10-009b-9600000000-f5bbf31a45b7f5262d01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF | splash10-000b-9400000000-fe24a3e348e676e75e07 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Positive-QTOF | splash10-0btl-3900000000-28e27fa6d480810bfdc6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Positive-QTOF | splash10-002f-9100000000-175d7d69596106b3b6d6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Positive-QTOF | splash10-0006-9000000000-64effd6cc9844f47bca7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 10V, Negative-QTOF | splash10-00ds-9330000000-aec16c6e467c687435bc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 20V, Negative-QTOF | splash10-00dr-9100000000-567dce921e582c4398eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-(2-Propenylsulfinyl)propyl propyl disulfide 40V, Negative-QTOF | splash10-022j-9000000000-2e255082e1160faacad9 | 2021-09-22 | Wishart 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 | FDB015248 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35014127 |
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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 | 131751976 |
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PDB ID | Not Available |
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ChEBI ID | 174223 |
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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 | Not Available |
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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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