Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:00 UTC |
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Update date | 2020-02-24 19:10:52 UTC |
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Primary ID | FDB008284 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (E)-1-Propene-1-sulfenic acid |
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Description | (E)-1-Propene-1-sulfenic acid, also known as (e)-1-propene-1-sulphenate, belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl) (E)-1-Propene-1-sulfenic acid has been detected, but not quantified in, several different foods, such as green onion, red onion, welsh onions (Allium fistulosum), onion-family vegetables, and garden onion (var.). This could make (e)-1-propene-1-sulfenic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E)-1-Propene-1-sulfenic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C3H6OS |
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IUPAC name | (1E)-prop-1-ene-1-SO-thioperoxol |
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InChI Identifier | InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3/b3-2+ |
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InChI Key | MJPOWQTYEJVYKF-NSCUHMNNSA-N |
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Isomeric SMILES | C\C=C\SO |
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Average Molecular Weight | 90.144 |
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Monoisotopic Molecular Weight | 90.013935504 |
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Classification |
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Description | Belongs to the class of organic compounds known as sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl). |
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Kingdom | Organic compounds |
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Super Class | Organosulfur compounds |
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Class | Sulfenyl compounds |
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Sub Class | Not Available |
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Direct Parent | Sulfenyl compounds |
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Alternative Parents | |
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Substituents | - Sulfenyl compound
- So-thioperoxol
- Organic oxygen 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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Ontology | No ontology term |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 39.97%; H 6.71%; O 17.75%; S 35.57% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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)-1-Propene-1-sulfenic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-2e1e0427f070869fd18e | Spectrum | Predicted GC-MS | (E)-1-Propene-1-sulfenic acid, 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 | splash10-0006-9000000000-645bad2455e32e4e4787 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-611d0803c2c79b49822f | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-ecb51d01ecd0782d3f78 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-59447e20352bf38339d5 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000b-9000000000-6c442a7775da38612cd5 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-7ea0c07f93c030c00fbd | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-4657a34086012c936670 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-4657a34086012c936670 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00du-9000000000-f03a791351f84620f3eb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0079-9000000000-5d45232b1a5082ddf58c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-ad18197343e3b09f4e88 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-3f7d747215a8342948d7 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 15421666 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 20371837 |
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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 | HMDB31636 |
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CRC / DFC (Dictionary of Food Compounds) ID | DFP31-U:DFP32-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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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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