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 11:50:58 UTC |
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Update Date | 2021-09-26 23:06:36 UTC |
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HMDB ID | HMDB0253411 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Imexon |
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Description | Imexon belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Imexon is a strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Imexon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Imexon 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/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8) |
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Synonyms | Value | Source |
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4-Imino-1,3-diazabicyclo(3.1.0)hexan-2-one | MeSH | Amplimexon | ChEMBL |
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Chemical Formula | C4H5N3O |
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Average Molecular Weight | 111.102 |
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Monoisotopic Molecular Weight | 111.043261797 |
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IUPAC Name | 4-amino-1,3-diazabicyclo[3.1.0]hex-3-en-2-one |
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Traditional Name | imexon |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC(=O)N2CC12 |
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InChI Identifier | InChI=1S/C4H5N3O/c5-3-2-1-7(2)4(8)6-3/h2H,1H2,(H2,5,6,8) |
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InChI Key | BIXBBIPTYBJTRY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Pyrimidones |
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Alternative Parents | |
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Substituents | - Pyrimidone
- Hydropyrimidine
- 1,2,5,6-tetrahydropyrimidine
- 3-imidazoline
- Carbonic acid derivative
- Amidine
- Aziridine
- Carboxylic acid amidine
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Organic nitrogen compound
- Organic oxygen compound
- Aliphatic heteropolycyclic compound
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Molecular Framework | Aliphatic heteropolycyclic 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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Imexon,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N2CC12 | 1568.0 | Semi standard non polar | 33892256 | Imexon,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N2CC12 | 1392.7 | Standard non polar | 33892256 | Imexon,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(=O)N2CC12 | 2850.1 | Standard polar | 33892256 | Imexon,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C | 1669.5 | Semi standard non polar | 33892256 | Imexon,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C | 1542.5 | Standard non polar | 33892256 | Imexon,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C | 2640.7 | Standard polar | 33892256 | Imexon,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N2CC12 | 1795.1 | Semi standard non polar | 33892256 | Imexon,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N2CC12 | 1613.0 | Standard non polar | 33892256 | Imexon,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(=O)N2CC12 | 2887.5 | Standard polar | 33892256 | Imexon,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C(C)(C)C | 2072.2 | Semi standard non polar | 33892256 | Imexon,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C(C)(C)C | 1973.8 | Standard non polar | 33892256 | Imexon,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(=O)N2CC12)[Si](C)(C)C(C)(C)C | 2573.7 | 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 - Imexon GC-MS (Non-derivatized) - 70eV, Positive | splash10-00kf-9000000000-ba363bf7d9ce55c33cb1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Imexon 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 - Imexon 10V, Positive-QTOF | splash10-03di-1900000000-5ffa9d06a45498ae12b2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 20V, Positive-QTOF | splash10-0006-9200000000-7a5d5c2d7364c94fd0c3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 40V, Positive-QTOF | splash10-0006-9000000000-da99bb16ec2924819a95 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 10V, Negative-QTOF | splash10-02t9-9600000000-f1982f64d6a14b27302a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 20V, Negative-QTOF | splash10-0006-9100000000-81b181dc840b436bdd4a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 40V, Negative-QTOF | splash10-0006-9000000000-147853c938e7f25281c8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 10V, Positive-QTOF | splash10-03di-0900000000-a13ab444a879da0cdb14 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 20V, Positive-QTOF | splash10-03di-3900000000-27d8436e9951885e7399 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 40V, Positive-QTOF | splash10-0006-9000000000-b8edac23a6a5f5cbda72 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 10V, Negative-QTOF | splash10-03di-0900000000-1ea480ce642ebdc0d7eb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 20V, Negative-QTOF | splash10-03dl-5900000000-4cf42ac47352922f17ae | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Imexon 40V, Negative-QTOF | splash10-0006-9100000000-395792caaf64610ebfe8 | 2021-10-12 | Wishart Lab | View Spectrum |
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