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 03:43:02 UTC |
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Update Date | 2021-09-26 22:59:56 UTC |
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HMDB ID | HMDB0249213 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione |
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Description | methylbimane, also known as bimane, belongs to the class of organic compounds known as pyrazolopyrazoles. These are polycyclic aromatic compounds containing to pyrazole rings fused to each other. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Based on a literature review very few articles have been published on methylbimane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,5,6-tetramethyl-1h,7h-pyrazolo[1,2-a]pyrazole-1,7-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 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 | CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3 |
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Synonyms | Value | Source |
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Bimane | ChEBI | Syn-(methyl,methyl)bimane | ChEBI | Syn-bimane | ChEBI |
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Chemical Formula | C10H12N2O2 |
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Average Molecular Weight | 192.218 |
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Monoisotopic Molecular Weight | 192.089877634 |
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IUPAC Name | tetramethyl-1H,7H-[1,2]diazolo[1,2-a]pyrazole-1,7-dione |
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Traditional Name | syn-(methyl,methyl)bimane |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O |
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InChI Identifier | InChI=1S/C10H12N2O2/c1-5-7(3)11-8(4)6(2)10(14)12(11)9(5)13/h1-4H3 |
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InChI Key | VWKNUUOGGLNRNZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrazolopyrazoles. These are polycyclic aromatic compounds containing to pyrazole rings fused to each other. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrazolopyrazoles |
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Sub Class | Not Available |
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Direct Parent | Pyrazolopyrazoles |
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Alternative Parents | |
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Substituents | - Pyrazolopyrazole
- Pyrazolinone
- Azole
- Pyrazole
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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 IndicesUnderivatizedMetabolite | SMILES | Kovats RI Value | Column Type | Reference |
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2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O | 1968.7 | Standard polar | 33892256 | 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O | 1923.1 | Standard non polar | 33892256 | 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione | CC1=C(C)C(=O)N2N1C(C)=C(C)C2=O | 1747.4 | Semi standard non 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 - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0lxx-6900000000-c770cb7a45ad773d83db | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 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 - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 10V, Positive-QTOF | splash10-0006-0900000000-a8d387cf703ee8ec5a13 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 20V, Positive-QTOF | splash10-0006-0900000000-4b9e9db0afd3a3f08b91 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 40V, Positive-QTOF | splash10-0w29-9700000000-a022d8aadc251ac3ec0e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 10V, Negative-QTOF | splash10-0006-0900000000-18fc00c031adb8129b3a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 20V, Negative-QTOF | splash10-0006-0900000000-fbd23181dfc6b37e2fc7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,3,5,6-Tetramethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione 40V, Negative-QTOF | splash10-007c-2900000000-15f8ba83dbf22046d7d1 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 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, 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 | 13C NMR Spectrum (1D, 300 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, 400 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 | 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 | 1H NMR Spectrum (1D, 800 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, 900 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 |
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