Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-03-20 21:10:19 UTC |
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Update Date | 2019-07-23 07:13:11 UTC |
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HMDB ID | HMDB0059921 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Trimetaphosphoric acid |
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Description | Trimetaphosphoric acid, also known as trimetaphosphate or cyclo-triphosphoric acid, belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. Trimetaphosphoric acid is an extremely strong acidic compound (based on its pKa). |
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Structure | OP1(=O)OP(O)(=O)OP(O)(=O)O1 InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6) |
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Synonyms | Value | Source |
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Cyclo-triphosphoric acid | ChEBI | H3P3O9 | ChEBI | Trimetaphosphate | ChEBI | Cyclo-triphosphate | Generator | 1,3,5,2,4,6-Trioxatriphosphinane-2,4,6-triol 2,4,6-trioxide | HMDB | Trimetaphosphoric acid, magnesium (2:3) salt | MeSH | Trimetaphosphoric acid, ruthenium (+3) salt | MeSH | Magnesium trimetaphosphate | MeSH | Trimetaphosphoric acid, calcium (2:3) salt, hexahydrate | MeSH | Sodium trimetaphosphate | MeSH | Calcium trimetaphosphate | MeSH | Trimetaphosphoric acid, tripotassium salt | MeSH | Trimetaphosphoric acid, 99TC-labeled CPD | MeSH | Trimetaphosphoric acid, trisodium salt | MeSH | Trimetaphosphoric acid, magnesium (2:3) salt, dodecahydrate | MeSH | Trimetaphosphoric acid | ChEBI | Cyclotriphosphate | Generator |
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Chemical Formula | H3O9P3 |
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Average Molecular Weight | 239.9397 |
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Monoisotopic Molecular Weight | 239.89899123 |
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IUPAC Name | trihydroxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-trioxatriphosphinane-2,4,6-trione |
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Traditional Name | trimetaphosphoric acid |
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CAS Registry Number | Not Available |
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SMILES | OP1(=O)OP(O)(=O)OP(O)(=O)O1 |
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InChI Identifier | InChI=1S/H3O9P3/c1-10(2)7-11(3,4)9-12(5,6)8-10/h(H,1,2)(H,3,4)(H,5,6) |
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InChI Key | AZSFNUJOCKMOGB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of inorganic compounds known as non-metal phosphates. These are inorganic non-metallic compounds containing a phosphate as its largest oxoanion. |
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Kingdom | Inorganic compounds |
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Super Class | Homogeneous non-metal compounds |
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Class | Non-metal oxoanionic compounds |
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Sub Class | Non-metal phosphates |
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Direct Parent | Non-metal phosphates |
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Alternative Parents | |
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Substituents | - Non-metal phosphate
- Inorganic oxide
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Molecular Framework | Not Available |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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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Trimetaphosphoric acid,1TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 2183.5 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,1TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 1861.1 | Standard non polar | 33892256 | Trimetaphosphoric acid,1TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 2817.9 | Standard polar | 33892256 | Trimetaphosphoric acid,2TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1 | 2224.1 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,2TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1 | 2024.6 | Standard non polar | 33892256 | Trimetaphosphoric acid,2TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C)O1 | 2656.0 | Standard polar | 33892256 | Trimetaphosphoric acid,3TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1 | 2284.5 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,3TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1 | 2147.9 | Standard non polar | 33892256 | Trimetaphosphoric acid,3TMS,isomer #1 | C[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O1 | 2249.9 | Standard polar | 33892256 | Trimetaphosphoric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 2464.0 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 2109.3 | Standard non polar | 33892256 | Trimetaphosphoric acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O)O1 | 3072.2 | Standard polar | 33892256 | Trimetaphosphoric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 2667.1 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 2485.0 | Standard non polar | 33892256 | Trimetaphosphoric acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 3028.6 | Standard polar | 33892256 | Trimetaphosphoric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 2791.3 | Semi standard non polar | 33892256 | Trimetaphosphoric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 2742.3 | Standard non polar | 33892256 | Trimetaphosphoric acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OP1(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O1 | 2552.8 | 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 - Trimetaphosphoric acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000l-5690000000-000c867a7a5045282a0b | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Trimetaphosphoric acid 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 - Trimetaphosphoric acid 10V, Positive-QTOF | splash10-0006-0090000000-f3f791cd39c1ae95b9c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOF | splash10-0006-2390000000-6a523255faffb6b3f192 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOF | splash10-000x-5490000000-a83c4e918bed1e534fc3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOF | splash10-000i-0090000000-9d7c98c2502f150b3db0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOF | splash10-000i-0090000000-608e29170a0042624929 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOF | splash10-004j-9020000000-2fd4d88424cd3e8e3606 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Positive-QTOF | splash10-0006-0090000000-036c483352d680ba0e51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Positive-QTOF | splash10-0006-0090000000-036c483352d680ba0e51 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Positive-QTOF | splash10-01po-9330000000-6013082c7ea6bd949db7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 10V, Negative-QTOF | splash10-000i-0090000000-8d59733b06068d17de3c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 20V, Negative-QTOF | splash10-000i-0090000000-8d59733b06068d17de3c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Trimetaphosphoric acid 40V, Negative-QTOF | splash10-000i-2090000000-7b276a3ccf4612acc310 | 2021-10-12 | Wishart Lab | View Spectrum |
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