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 23:27:25 UTC |
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Update Date | 2021-09-26 22:55:31 UTC |
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HMDB ID | HMDB0246437 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Hydroperoxycyclophosphamide |
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Description | 4-hydroperoxycyclophosphamide, also known as perfosfamide (unspecified), belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. 4-hydroperoxycyclophosphamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 4-hydroperoxycyclophosphamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-hydroperoxycyclophosphamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Hydroperoxycyclophosphamide 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 | OOC1CCOP(=O)(N1)N(CCCl)CCCl InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13) |
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Synonyms | Value | Source |
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2-(Bis(2-chloroethyl)amino)-4-hydroperoxytetrahydro-2H-1,3,2-oxazaphosphorine | ChEBI | 2-(Bis(2-chloroethyl)amino)tetrahydro-2-oxideo-2H-1,3,2-oxazaphosphorin-4-yl hydroperoxide | ChEBI | 4-Hydroperoxycyclofosfamide | ChEBI | 4-OOH Cyclophosphamide | ChEBI | Perfosfamide (unspecified) | ChEBI | 4-Hydroperoxycyclophosphamide | MeSH | Perfosfamide | MeSH |
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Chemical Formula | C7H15Cl2N2O4P |
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Average Molecular Weight | 293.08 |
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Monoisotopic Molecular Weight | 292.0146494 |
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IUPAC Name | 2-[bis(2-chloroethyl)amino]-4-hydroperoxy-1,3,2λ⁵-oxazaphosphinan-2-one |
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Traditional Name | 4-hydroperoxycyclophosphamide |
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CAS Registry Number | Not Available |
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SMILES | OOC1CCOP(=O)(N1)N(CCCl)CCCl |
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InChI Identifier | InChI=1S/C7H15Cl2N2O4P/c8-2-4-11(5-3-9)16(13)10-7(15-12)1-6-14-16/h7,12H,1-6H2,(H,10,13) |
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InChI Key | VPAWVRUHMJVRHU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Nitrogen mustard compounds |
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Direct Parent | Nitrogen mustard compounds |
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Alternative Parents | |
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Substituents | - Nitrogen mustard
- Phosphoric monoester diamide
- Organic phosphoric acid derivative
- Oxazaphosphinane
- Organic phosphoric acid amide
- Hydroperoxide
- Alkyl hydroperoxide
- Peroxol
- Oxacycle
- Organoheterocyclic compound
- Azacycle
- Organic oxide
- Organooxygen compound
- Organochloride
- Organopnictogen compound
- Alkyl chloride
- Hydrocarbon derivative
- Alkyl halide
- Organic oxygen compound
- Organohalogen compound
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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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4-Hydroperoxycyclophosphamide,1TMS,isomer #1 | C[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 2207.9 | Semi standard non polar | 33892256 | 4-Hydroperoxycyclophosphamide,1TMS,isomer #1 | C[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 2074.5 | Standard non polar | 33892256 | 4-Hydroperoxycyclophosphamide,1TMS,isomer #1 | C[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 3076.9 | Standard polar | 33892256 | 4-Hydroperoxycyclophosphamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 2463.4 | Semi standard non polar | 33892256 | 4-Hydroperoxycyclophosphamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 2313.3 | Standard non polar | 33892256 | 4-Hydroperoxycyclophosphamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C(OO)CCOP1(=O)N(CCCl)CCCl | 3204.6 | 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 - 4-Hydroperoxycyclophosphamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pec-5890000000-808432ae142e06a30ee4 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroperoxycyclophosphamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroperoxycyclophosphamide GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroperoxycyclophosphamide 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 - 4-Hydroperoxycyclophosphamide 10V, Positive-QTOF | splash10-0006-7290000000-369e529e47644e69c6ab | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 20V, Positive-QTOF | splash10-0006-8900000000-90b368d14388c79fb509 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 40V, Positive-QTOF | splash10-0006-9100000000-d4eb56956140223874f6 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 10V, Negative-QTOF | splash10-004l-3590000000-3f1b1200044cc3c1b169 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 20V, Negative-QTOF | splash10-01p9-9000000000-841c60362349bbc8be68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 40V, Negative-QTOF | splash10-0007-9000000000-963533f3ff1adae026b3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 10V, Positive-QTOF | splash10-0a4l-0190000000-c343d0d4d93b705a5f58 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 20V, Positive-QTOF | splash10-0btc-5930000000-62d2c1c9134013a5b09a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 40V, Positive-QTOF | splash10-06xx-9500000000-e0df3ca5200bb192a83f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 10V, Negative-QTOF | splash10-0006-0090000000-03b80a4ce1cf39d1232f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 20V, Negative-QTOF | splash10-0006-0190000000-e484481cc7bee075914a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroperoxycyclophosphamide 40V, Negative-QTOF | splash10-003r-9310000000-50b58dac039a8c783b29 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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