| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 18:46:39 UTC |
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| Update date | 2019-11-26 03:21:38 UTC |
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| Primary ID | FDB030186 |
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| Secondary Accession Numbers | |
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| Chemical Information |
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| FooDB Name | 1,2-dihydroxy-5-(methylthio)pent-1-en-3-one |
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| Description | 1,2-dihydroxy-3-keto-5-methylthiopentene, also known as acireductone or 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one, is a member of the class of compounds known as alpha-branched alpha,beta-unsaturated ketones. Alpha-branched alpha,beta-unsaturated ketones are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 1,2-dihydroxy-3-keto-5-methylthiopentene is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-dihydroxy-3-keto-5-methylthiopentene can be found in a number of food items such as breakfast cereal, lettuce, rocket salad, and sea-buckthornberry, which makes 1,2-dihydroxy-3-keto-5-methylthiopentene a potential biomarker for the consumption of these food products. 1,2-dihydroxy-3-keto-5-methylthiopentene exists in all eukaryotes, ranging from yeast to humans. |
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| CAS Number | 746507-19-7 |
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| Structure | |
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| Synonyms | |
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| Predicted Properties | |
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| Chemical Formula | C6H10O3S |
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| IUPAC name | (1Z)-1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one |
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| InChI Identifier | InChI=1S/C6H10O3S/c1-10-3-2-5(8)6(9)4-7/h4,7,9H,2-3H2,1H3/b6-4- |
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| InChI Key | CILXJJLQPTUUSS-XQRVVYSFSA-N |
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| Isomeric SMILES | CSCCC(=O)C(\O)=C\O |
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| Average Molecular Weight | 162.207 |
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| Monoisotopic Molecular Weight | 162.035064876 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
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| Alternative Parents | |
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| Substituents | - Alpha-branched alpha,beta-unsaturated-ketone
- Vinylogous acid
- Enone
- Alpha-hydroxy ketone
- Acryloyl-group
- Ketone
- Enediol
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Disposition | Route of exposure: Source: |
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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 | 1,2-Dihydroxy-3-keto-5-methylthiopentene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pb9-9300000000-19a09fc38a4607410081 | Spectrum | | Predicted GC-MS | 1,2-Dihydroxy-3-keto-5-methylthiopentene, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-025c-9170000000-6b6fd50d76488524c888 | Spectrum | | Predicted GC-MS | 1,2-Dihydroxy-3-keto-5-methylthiopentene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 1,2-Dihydroxy-3-keto-5-methylthiopentene, 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 | splash10-03di-1900000000-523c47d24f3c45c4f285 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-07xs-9700000000-cbbc0baabd68adaf65ad | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-c591ef1f6d20bddce525 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9300000000-bd31c9d726fbcfa6d7e1 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9100000000-4d0c04f4b382ef0d5b9c | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-96c889c8c6acb6410bf6 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ik9-7900000000-4e7dffabd3e521b59a33 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bta-9000000000-4dee6c63f979437272b0 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dj-9000000000-e4050047631669464d94 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9100000000-6f5f734e698f1dbf5d5c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-9000000000-e1d92d2a30bee517d754 | 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 | 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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