Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:03:06 UTC |
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Update date | 2019-11-26 03:21:42 UTC |
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Primary ID | FDB030334 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate |
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Description | 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate is a member of the class of compounds known as phosphate esters. Phosphate esters are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = organyl group. 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate can be found in a number of food items such as alaska wild rhubarb, garden rhubarb, towel gourd, and mung bean, which makes 2-hydroxy-5-(methylthio)-3-oxopent-1-enyl phosphate a potential biomarker for the consumption of these food products. |
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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 | C6H11O6PS |
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IUPAC name | {[(1Z)-2-hydroxy-5-(methylsulfanyl)-3-oxopent-1-en-1-yl]oxy}phosphonic acid |
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InChI Identifier | InChI=1S/C6H11O6PS/c1-14-3-2-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4- |
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InChI Key | YIEMFVNCENFBSD-XQRVVYSFSA-N |
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Isomeric SMILES | CSCCC(=O)C(\O)=C\OP(O)(O)=O |
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Average Molecular Weight | 242.18 |
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Monoisotopic Molecular Weight | 242.001396246 |
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Classification |
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Description | Belongs to the class of organic compounds known as phosphate esters. These are organic compounds containing phosphoric acid ester functional group, with the general structure R1P(=O)(R2)OR3. R1,R2 = O,N, or halogen atom; R3 = 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 phosphoric acids and derivatives |
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Sub Class | Phosphate esters |
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Direct Parent | Phosphate esters |
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Alternative Parents | |
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Substituents | - Phosphoric acid ester
- Alpha-branched alpha,beta-unsaturated-ketone
- Alpha,beta-unsaturated ketone
- Acryloyl-group
- Enone
- Alpha-hydroxy ketone
- Ketone
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- Organic oxide
- Organic oxygen 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 | Not Available |
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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 | splash10-0005-5980000000-712935c27d540deee533 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-8920000000-6372f91b35fdc598e2a5 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9100000000-13f9de6c91e002e1b916 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-002b-9000000000-e2f69365a92f3eea6871 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-2a325fa0f4197845d4f8 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-9000000000-cf43a766c57e41c041c6 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-1390000000-48db5a5fd84d7ac96f5e | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-8900000000-f3778cc86771e6f021c8 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-9100000000-7e5e81e1ab144d63ab6d | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004l-9080000000-547790e5a3500c4e7505 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-bc05f33d90e2bf18235c | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-10-21 | 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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