Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:07 UTC |
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Update date | 2020-02-24 19:11:01 UTC |
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Primary ID | FDB019068 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate |
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Description | (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group) (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate has been detected, but not quantified in, several different foods, such as red onion, onion-family vegetables, garlics (Allium sativum), welsh onions (Allium fistulosum), and garden onion (var.). This could make (e)-2-propenyl [3-(2-propenylthio)-2-propenyl] sulfate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H14O4S2 |
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IUPAC name | prop-2-en-1-yl (2E)-3-(prop-2-en-1-ylsulfanyl)prop-2-en-1-yl sulfate |
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InChI Identifier | InChI=1S/C9H14O4S2/c1-3-6-12-15(10,11)13-7-5-9-14-8-4-2/h3-5,9H,1-2,6-8H2/b9-5+ |
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InChI Key | LRKSHTQJEZSHGG-WEVVVXLNSA-N |
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Isomeric SMILES | C=CCOS(=O)(=O)OC\C=C\SCC=C |
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Average Molecular Weight | 250.335 |
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Monoisotopic Molecular Weight | 250.033350316 |
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Classification |
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Description | Belongs to the class of organic compounds known as sulfuric acid diesters. These are organic compounds containing the sulfuric acid diester functional group with the generic structure ROS(OR')(=O)=O, (R,R'=organyl group). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Organic sulfuric acids and derivatives |
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Sub Class | Sulfuric acid esters |
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Direct Parent | Sulfuric acid diesters |
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Alternative Parents | |
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Substituents | - Sulfuric acid diester
- Alkyl sulfate
- Allyl sulfur compound
- Thioenolether
- Sulfenyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- 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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Role | Biological role: |
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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)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9540000000-8b3054b13c40f30355a8 | Spectrum | Predicted GC-MS | (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | (E)-2-Propenyl [3-(2-propenylthio)-2-propenyl] sulfate, 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 | splash10-0h2f-7960000000-37cafe8598093640d64c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9200000000-ad010fe01e51f3cc48c2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-3fa6052815be7f65580d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052b-4590000000-d79799819d0db9b654a5 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0abi-9840000000-0bd12ac169684094a247 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0wu9-9700000000-226c69dd76af3d5fb34d | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0w29-4960000000-15852d6e4d9eef638802 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000l-9100000000-36a371d6bbf252aff31c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-1911e906dde33e65cd69 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052b-0090000000-81a573a53104c5421fec | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-0290000000-9abaf0d4754799ac383c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-7900000000-5671d78ff2a01e8d2eea | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 9153086 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 10977885 |
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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 | HMDB39464 |
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CRC / DFC (Dictionary of Food Compounds) ID | LOG94-R:LOM94-V |
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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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