Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:17:41 UTC |
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Update Date | 2021-09-26 22:51:36 UTC |
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HMDB ID | HMDB0244104 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1,2,2-Trimethylpropyl dimethylphosphinate |
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Description | 1,2,2-Trimethylpropyl dimethylphosphinate, also known as PDMPA or pinacolyl dimethylphosphinate, belongs to the class of organic compounds known as phosphinic acid esters. Phosphinic acid esters are compounds containing a phosphinic acid ester group. Based on a literature review very few articles have been published on 1,2,2-Trimethylpropyl dimethylphosphinate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,2-trimethylpropyl dimethylphosphinate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,2-Trimethylpropyl dimethylphosphinate 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/C8H19O2P/c1-7(8(2,3)4)10-11(5,6)9/h7H,1-6H3 |
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Synonyms | Value | Source |
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1,2,2-Trimethylpropyl dimethylphosphinic acid | Generator | PDMPA | MeSH | Pinacolyl dimethylphosphinate | MeSH |
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Chemical Formula | C8H19O2P |
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Average Molecular Weight | 178.212 |
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Monoisotopic Molecular Weight | 178.11226685 |
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IUPAC Name | 3,3-dimethylbutan-2-yl dimethylphosphinate |
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Traditional Name | 3,3-dimethylbutan-2-yl dimethylphosphinate |
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CAS Registry Number | Not Available |
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SMILES | CC(OP(C)(C)=O)C(C)(C)C |
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InChI Identifier | InChI=1S/C8H19O2P/c1-7(8(2,3)4)10-11(5,6)9/h7H,1-6H3 |
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InChI Key | YETUOGDVNMBLAI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phosphinic acid esters. Phosphinic acid esters are compounds containing a phosphinic acid ester group. |
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Kingdom | Organic compounds |
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Super Class | Organophosphorus compounds |
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Class | Organophosphinic acids and derivatives |
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Sub Class | Phosphinic acid esters |
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Direct Parent | Phosphinic acid esters |
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Alternative Parents | |
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Substituents | - Phosphinic acid ester
- Organic oxygen compound
- Organopnictogen 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 | 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 IndicesUnderivatized |
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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 - 1,2,2-Trimethylpropyl dimethylphosphinate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-663ccd6ac9345681e9e0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 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 - 1,2,2-Trimethylpropyl dimethylphosphinate 10V, Positive-QTOF | splash10-052s-9100000000-adb26b4992932d0e19cf | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 20V, Positive-QTOF | splash10-004i-9000000000-d13f3d89f50a52815421 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 40V, Positive-QTOF | splash10-08i0-9000000000-9427e447103f9f44c38c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 10V, Negative-QTOF | splash10-004l-4900000000-eff1fa7071182e19ecd2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 20V, Negative-QTOF | splash10-004i-9000000000-0b95a7a2c33e05e42b1f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,2,2-Trimethylpropyl dimethylphosphinate 40V, Negative-QTOF | splash10-004i-9000000000-7e3a29e35cc45556e739 | 2021-10-12 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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