| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-05-07 19:29:57 UTC |
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| Update date | 2019-11-26 03:21:49 UTC |
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| Primary ID | FDB030557 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 5-(methylthio)-2,3-dioxopentyl phosphate |
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| Description | 5-(methylthio)-2,3-dioxopentyl phosphate, also known as 1-phospho-2,3-diketo-5-S-methylthiopentane or 2,3-diketo-5-methylthio-1-phosphopentane, is a member of the class of compounds known as monoalkyl phosphates. Monoalkyl phosphates are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. 5-(methylthio)-2,3-dioxopentyl phosphate is slightly soluble (in water) and a moderately acidic compound (based on its pKa). 5-(methylthio)-2,3-dioxopentyl phosphate can be found in a number of food items such as narrowleaf cattail, kumquat, ginseng, and gooseberry, which makes 5-(methylthio)-2,3-dioxopentyl phosphate a potential biomarker for the consumption of these food products. 5-(methylthio)-2,3-dioxopentyl phosphate exists in all eukaryotes, ranging from yeast to humans. |
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| CAS Number | 115974-73-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Phospho-2,3-diketo-5-S-methylthiopentane | ChEBI | | 2,3-Diketo-5-methylthio-1-phosphopentane | ChEBI | | 2,3-Diketo-5-methylthiopentyl-1-phosphate | ChEBI | | 5-Methylthio-1-(phosphonooxy)pentane-2,3-dione | ChEBI | | 5-(Methylsulfanyl)-2,3-dioxopentyl phosphate | Kegg | | 2,3-Diketo-5-methylthiopentyl-1-phosphoric acid | Generator | | 5-(Methylsulfanyl)-2,3-dioxopentyl phosphoric acid | Generator | | 5-(Methylsulphanyl)-2,3-dioxopentyl phosphate | Generator | | 5-(Methylsulphanyl)-2,3-dioxopentyl phosphoric acid | Generator | | 5-(Methylthio)-2,3-dioxopentyl phosphoric acid | Generator | | 1-PDMSP | HMDB | | 5-(Methylthio)-1-(phosphonooxy)-2,3-pentanedione | HMDB | | DK-MTP-1-p | HMDB | | 5-(Methylthio)-2,3-dioxopentyl phosphate | ChEBI |
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| Predicted Properties | |
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| Chemical Formula | C6H11O6PS |
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| IUPAC name | {[5-(methylsulfanyl)-2,3-dioxopentyl]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/h2-4H2,1H3,(H2,9,10,11) |
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| InChI Key | HKEAOVFNWRDVAJ-UHFFFAOYSA-N |
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| Isomeric SMILES | CSCCC(=O)C(=O)COP(O)(O)=O |
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| Average Molecular Weight | 242.187 |
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| Monoisotopic Molecular Weight | 242.001395286 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain. |
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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 | Monoalkyl phosphates |
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| Alternative Parents | |
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| Substituents | - Monoalkyl phosphate
- Monosaccharide
- Alpha-diketone
- Ketone
- Dialkylthioether
- Sulfenyl compound
- Thioether
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Carbonyl group
- 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 - 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 | Not Available | |
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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 | 5-(methylthio)-2,3-dioxopentyl phosphate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0f72-7900000000-24d819c66c14ff8aeaf4 | Spectrum | | Predicted GC-MS | 5-(methylthio)-2,3-dioxopentyl phosphate, 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 | splash10-0007-4790000000-b3d6f7fd978638aee854 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002b-7940000000-ea0d584390fc83528ea7 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0032-9300000000-9ea44ac5ab6994e2cbf1 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9110000000-ffbac72bafb213d67f09 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9000000000-3b618e15250a28020451 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-574f7e21fceca4fa56a6 | 2016-09-12 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-2090000000-fad1b029313d537385be | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9000000000-8410711e0388e8b17b92 | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-21 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0f6w-1950000000-d8f80edcf3a29db22846 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9400000000-8c5923edadbd9702efe0 | 2021-09-25 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ot-9100000000-92506e54893321b61dce | 2021-09-25 | 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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| 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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