Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:55 UTC |
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Update date | 2019-11-26 02:59:31 UTC |
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Primary ID | FDB003723 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | trans-1-Propenyl allyl thiosulfinate |
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Description | S-1-propenyl 2-propenesulfinothioate is a member of the class of compounds known as thiosulfinic acid esters. Thiosulfinic acid esters are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). S-1-propenyl 2-propenesulfinothioate is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). S-1-propenyl 2-propenesulfinothioate can be found in onion-family vegetables, which makes S-1-propenyl 2-propenesulfinothioate a potential biomarker for the consumption of this food product. |
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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 | C6H10OS2 |
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IUPAC name | (1E)-1-[(prop-2-ene-1-sulfinyl)sulfanyl]prop-1-ene |
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InChI Identifier | InChI=1S/C6H10OS2/c1-3-5-8-9(7)6-4-2/h3-5H,2,6H2,1H3/b5-3+ |
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InChI Key | UALJWNWDDJRJTL-HWKANZROSA-N |
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Isomeric SMILES | C\C=C\SS(=O)CC=C |
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Average Molecular Weight | 162.273 |
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Monoisotopic Molecular Weight | 162.017306322 |
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Classification |
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Description | Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Thiosulfinic acid esters |
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Sub Class | Not Available |
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Direct Parent | Thiosulfinic acid esters |
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Alternative Parents | |
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Substituents | - Thiosulfinic acid ester
- Allyl sulfur compound
- Sulfenyl compound
- Sulfinyl compound
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur 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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Ontology | No ontology term |
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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 | 1-Propenylallyl thiosulfinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0076-9200000000-f125c73a07a42a86f45b | Spectrum | Predicted GC-MS | 1-Propenylallyl thiosulfinate, 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 | splash10-03mi-9600000000-01601f0d32a2ea4d551f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dl-9300000000-36394afa4bb8f28e417b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-721386c8d3e6215eaa7c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03k9-0900000000-26f70480d9e901faf39b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-6900000000-244c928c482dd568eff8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00rm-9200000000-3b6905bebab90a14375b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-353d4c0034e243b0a45a | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-d3f9d08994f839b81cbe | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-9000000000-e8d74272ba04d21f627f | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-1af3f0b0e71af07efb3c | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-1aab9bf64eafa64beef7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-932ecd5c8b5366a91696 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | TRANS-1-PROPENYL-ALLYL-THIOSULFINATE |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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