Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 01:45:05 UTC |
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Update date | 2020-09-17 15:39:31 UTC |
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Primary ID | FDB028796 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,2-Dihydroxy-3-keto-5-methylthiopentene |
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Description | 1,2-Dihydroxy-3-keto-5-methylthiopentene, also known as 1,2-dihydroxy-5-(methylsulfanyl)pent-1-en-3-one or acireductone, 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. 1,2-Dihydroxy-3-keto-5-methylthiopentene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,2-Dihydroxy-3-keto-5-methylthiopentene exists in all living species, ranging from bacteria to humans. Outside of the human body, 1,2-Dihydroxy-3-keto-5-methylthiopentene has been detected, but not quantified in, several different foods, such as nopals, chayotes, mustard spinachs, pigeon pea, and red bell peppers. This could make 1,2-dihydroxy-3-keto-5-methylthiopentene a potential biomarker for the consumption of these foods. |
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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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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 | 1,2-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 | 4575316 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C15606 |
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Pubchem Compound ID | 5462190 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 49252 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB12134 |
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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 | |
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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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