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 19:13:54 UTC |
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Update Date | 2022-03-07 02:54:05 UTC |
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HMDB ID | HMDB0034395 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide |
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Description | 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide has been detected, but not quantified in, several different foods, such as green onion, red onion, garden onion (var.), welsh onions (Allium fistulosum), and onion-family vegetables. This could make 2-propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide. |
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Structure | C=CCSS\C=C/CS(=O)(=O)CC=C InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- |
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Synonyms | Value | Source |
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2-Propenyl 3-(2-propenylsulphonyl)-1-propenyl disulphide | Generator | 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide, 9ci | HMDB | Allyl 3-(allylsulfonyl)-1-propenyl disulfide | HMDB | 3-{[(1Z)-3-(prop-2-ene-1-sulphonyl)prop-1-en-1-yl]disulphanyl}prop-1-ene | Generator |
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Chemical Formula | C9H14O2S3 |
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Average Molecular Weight | 250.401 |
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Monoisotopic Molecular Weight | 250.015591762 |
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IUPAC Name | 3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene |
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Traditional Name | 3-{[(1Z)-3-(prop-2-ene-1-sulfonyl)prop-1-en-1-yl]disulfanyl}prop-1-ene |
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CAS Registry Number | 118590-71-9 |
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SMILES | C=CCSS\C=C/CS(=O)(=O)CC=C |
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InChI Identifier | InChI=1S/C9H14O2S3/c1-3-6-12-13-7-5-9-14(10,11)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5- |
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InChI Key | OBJCYMGLWKMJIK-ALCCZGGFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as sulfones. Sulfones are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfonyls |
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Sub Class | Sulfones |
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Direct Parent | Sulfones |
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Alternative Parents | |
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Substituents | - Sulfone
- Allyl sulfur compound
- Organic disulfide
- Sulfenyl 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 | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9410000000-4d88ffc06215d3bb6a13 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-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 - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Positive-QTOF | splash10-0pb9-3890000000-84b8a13fa5192b7731d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Positive-QTOF | splash10-052f-8920000000-119ad30c847d2b7690ed | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Positive-QTOF | splash10-052f-9600000000-d8909a45b2f16f51892b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Negative-QTOF | splash10-0a4j-1390000000-9596b90281cb8fedc769 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Negative-QTOF | splash10-05fr-9710000000-a14cc4bac919b8c8fcc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Negative-QTOF | splash10-0ikl-9500000000-f5a90421292fdc79f8f6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Positive-QTOF | splash10-0uk9-0960000000-e89970533321cbd3ad5f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Positive-QTOF | splash10-00di-9600000000-b12109ade5f785309082 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Positive-QTOF | splash10-00dl-9100000000-65cbc34063c88f97285a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 10V, Negative-QTOF | splash10-0089-3920000000-a49dd82e537a8027e4dd | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 20V, Negative-QTOF | splash10-00b9-4900000000-d955b46cffbf79faba08 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Propenyl 3-(2-propenylsulfonyl)-1-propenyl disulfide 40V, Negative-QTOF | splash10-0006-4900000000-f2a6e7a7f5b6a7296e1f | 2021-09-23 | Wishart Lab | View Spectrum |
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