Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-04-06 16:21:22 UTC |
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Update Date | 2023-02-21 17:17:45 UTC |
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HMDB ID | HMDB0012228 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethylphosphate |
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Description | Ethylphosphate, also known as MEP, 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. Ethylphosphate exists in all eukaryotes, ranging from yeast to plants to humans. Ethylphosphate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make ethylphosphate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethylphosphate. |
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Structure | InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5) |
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Synonyms | Value | Source |
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MEP | ChEBI | Monoethyl acid phosphate | ChEBI | Monoethyl phosphate | ChEBI | O-Ethyl dihydrogen phosphate | ChEBI | Phosphoric acid monoethyl ester | ChEBI | Monoethyl acid phosphoric acid | Generator | Monoethyl phosphoric acid | Generator | O-Ethyl dihydrogen phosphoric acid | Generator | Phosphate monoethyl ester | Generator | Ethylphosphoric acid | Generator | Ethyl phosphate | HMDB | mono-Ethyl phosphate | HMDB | O-Phosphoric acid triethyl ester | HMDB | EP, organic acid | MeSH, HMDB | Ethyl dihydrogen phosphoric acid | Generator, HMDB | Monoethyl phosphate, disodium salt | MeSH, HMDB | Monoethyl phosphate, zinc salt (1:1) | MeSH, HMDB | Monoethyl phosphate, diammonium salt | MeSH, HMDB | Monoethyl phosphate, dipotassium salt | MeSH, HMDB |
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Chemical Formula | C2H7O4P |
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Average Molecular Weight | 126.0483 |
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Monoisotopic Molecular Weight | 126.008195224 |
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IUPAC Name | ethoxyphosphonic acid |
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Traditional Name | ethyl dihydrogen phosphate |
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CAS Registry Number | 78-40-0 |
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SMILES | CCOP(O)(O)=O |
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InChI Identifier | InChI=1S/C2H7O4P/c1-2-6-7(3,4)5/h2H2,1H3,(H2,3,4,5) |
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InChI Key | ZJXZSIYSNXKHEA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -56.4 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 0.80 | HANSCH,C ET AL. (1995) |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Ethylphosphate,1TMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C | 1180.0 | Semi standard non polar | 33892256 | Ethylphosphate,1TMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C | 1085.4 | Standard non polar | 33892256 | Ethylphosphate,1TMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C | 1434.9 | Standard polar | 33892256 | Ethylphosphate,2TMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1211.2 | Semi standard non polar | 33892256 | Ethylphosphate,2TMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1229.2 | Standard non polar | 33892256 | Ethylphosphate,2TMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C | 1256.5 | Standard polar | 33892256 | Ethylphosphate,1TBDMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 1412.5 | Semi standard non polar | 33892256 | Ethylphosphate,1TBDMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 1312.1 | Standard non polar | 33892256 | Ethylphosphate,1TBDMS,isomer #1 | CCOP(=O)(O)O[Si](C)(C)C(C)(C)C | 1594.5 | Standard polar | 33892256 | Ethylphosphate,2TBDMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1658.0 | Semi standard non polar | 33892256 | Ethylphosphate,2TBDMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1651.5 | Standard non polar | 33892256 | Ethylphosphate,2TBDMS,isomer #1 | CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1560.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Ethylphosphate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9100000000-1724a6492450cb47d31f | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethylphosphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethylphosphate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 10V, Positive-QTOF | splash10-002b-9600000000-c613e9eef062d32c1a31 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 20V, Positive-QTOF | splash10-0002-9000000000-2a19985980166cdd9bf9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 40V, Positive-QTOF | splash10-0059-9000000000-dbdb8783e2b8e64f3a3b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 10V, Negative-QTOF | splash10-004i-7900000000-83e411c41ce0f8e2ce66 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 20V, Negative-QTOF | splash10-004i-9000000000-d6d48cdaf0154a44ca0a | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 40V, Negative-QTOF | splash10-004i-9000000000-ca310927ebbed9d63354 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 10V, Negative-QTOF | splash10-004i-9000000000-e0c7a786be3374419c0f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 20V, Negative-QTOF | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 40V, Negative-QTOF | splash10-004i-9000000000-a5e502a2627af2048a1f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 10V, Positive-QTOF | splash10-0002-9000000000-a0eaeac3cd0e352aaed1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 20V, Positive-QTOF | splash10-0002-9000000000-9afb7f62828d4245d383 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethylphosphate 40V, Positive-QTOF | splash10-001i-9000000000-998b23e19de5c0020ddc | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-29 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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