Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 07:45:17 UTC |
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Update Date | 2021-09-26 23:02:15 UTC |
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HMDB ID | HMDB0250659 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Cyclohexyl Methylphosphonate |
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Description | Cyclohexyl methylphosphonic acid belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = organyl group). Cyclohexyl methylphosphonic acid is a moderately acidic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cyclohexyl methylphosphonate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cyclohexyl Methylphosphonate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9) |
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Synonyms | Value | Source |
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Cyclohexyl methylphosphonate | Generator | Methylphosphonic acid, monocyclohexyl ester | MeSH |
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Chemical Formula | C7H15O3P |
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Average Molecular Weight | 178.166 |
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Monoisotopic Molecular Weight | 178.075880858 |
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IUPAC Name | (cyclohexyloxy)(methyl)phosphinic acid |
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Traditional Name | cyclohexyloxy(methyl)phosphinic acid |
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CAS Registry Number | Not Available |
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SMILES | CP(O)(=O)OC1CCCCC1 |
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InChI Identifier | InChI=1S/C7H15O3P/c1-11(8,9)10-7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,8,9) |
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InChI Key | SWYGLBJVTQMYSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phosphonic acid esters. These are organic compounds containing phosphonic acid ester functional group, with the general structure ROP(=O)OH (R = 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 phosphonic acids and derivatives |
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Sub Class | Phosphonic acid esters |
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Direct Parent | Phosphonic acid esters |
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Alternative Parents | |
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Substituents | - Phosphonic acid ester
- Organophosphonic acid
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organophosphorus compound
- Organooxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Cyclohexyl Methylphosphonate,1TMS,isomer #1 | C[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1461.8 | Semi standard non polar | 33892256 | Cyclohexyl Methylphosphonate,1TMS,isomer #1 | C[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1430.8 | Standard non polar | 33892256 | Cyclohexyl Methylphosphonate,1TMS,isomer #1 | C[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1733.6 | Standard polar | 33892256 | Cyclohexyl Methylphosphonate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1705.9 | Semi standard non polar | 33892256 | Cyclohexyl Methylphosphonate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1639.5 | Standard non polar | 33892256 | Cyclohexyl Methylphosphonate,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP(C)(=O)OC1CCCCC1 | 1915.4 | 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 - Cyclohexyl Methylphosphonate GC-MS (Non-derivatized) - 70eV, Positive | splash10-002e-9200000000-f690845e68deec56c07c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Cyclohexyl Methylphosphonate 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 - Cyclohexyl Methylphosphonate 10V, Positive-QTOF | splash10-0002-9000000000-c3eb07428aa8621ba232 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl Methylphosphonate 20V, Positive-QTOF | splash10-001i-9000000000-9c04278caf9500e4c5b9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl Methylphosphonate 40V, Positive-QTOF | splash10-053r-9000000000-f2d056122e55436d3d1f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl Methylphosphonate 10V, Negative-QTOF | splash10-004i-0900000000-1e1a1f6727e097a72f7f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl Methylphosphonate 20V, Negative-QTOF | splash10-004i-9500000000-21a6b667c28be85e6763 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Cyclohexyl Methylphosphonate 40V, Negative-QTOF | splash10-0bvi-9000000000-a63526993e27a60a6be9 | 2021-10-12 | Wishart Lab | View Spectrum |
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