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 23:17:55 UTC |
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Update Date | 2021-09-26 22:55:13 UTC |
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HMDB ID | HMDB0246267 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Azabenzimidazole |
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Description | 4-Azabenzimidazole, also known as 1-deazapurine or 3,4-diazaindole, belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. Based on a literature review a significant number of articles have been published on 4-Azabenzimidazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-azabenzimidazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Azabenzimidazole 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/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9) |
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Synonyms | Value | Source |
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1-Deazapurine | ChEBI | 3,4-Diazaindole | ChEBI | 3H-Imidazo[4,5-b]pyridine | ChEBI | 7-Azabenzimidazole | ChEBI | Azabenzimidazole | ChEBI | Pyrido(2,3-D)imidazole | ChEBI | 1H-Imidazo(4,5-b)pyridine | HMDB |
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Chemical Formula | C6H5N3 |
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Average Molecular Weight | 119.127 |
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Monoisotopic Molecular Weight | 119.048347173 |
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IUPAC Name | 1H-imidazo[4,5-b]pyridine |
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Traditional Name | 3H-imidazo[4,5-b]pyridine |
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CAS Registry Number | Not Available |
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SMILES | N1C=NC2=C1C=CC=N2 |
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InChI Identifier | InChI=1S/C6H5N3/c1-2-5-6(7-3-1)9-4-8-5/h1-4H,(H,7,8,9) |
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InChI Key | GAMYYCRTACQSBR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as imidazopyridines. These are organic polycyclic compounds containing an imidazole ring fused to a pyridine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyridines |
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Sub Class | Not Available |
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Direct Parent | Imidazopyridines |
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Alternative Parents | |
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Substituents | - Imidazopyridine
- Pyridine
- Heteroaromatic compound
- Imidazole
- Azole
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Azabenzimidazole,1TMS,isomer #1 | C[Si](C)(C)N1C=NC2=NC=CC=C21 | 1563.5 | Semi standard non polar | 33892256 | 4-Azabenzimidazole,1TMS,isomer #1 | C[Si](C)(C)N1C=NC2=NC=CC=C21 | 1472.0 | Standard non polar | 33892256 | 4-Azabenzimidazole,1TMS,isomer #1 | C[Si](C)(C)N1C=NC2=NC=CC=C21 | 2031.7 | Standard polar | 33892256 | 4-Azabenzimidazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC2=NC=CC=C21 | 1800.5 | Semi standard non polar | 33892256 | 4-Azabenzimidazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC2=NC=CC=C21 | 1676.4 | Standard non polar | 33892256 | 4-Azabenzimidazole,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=NC2=NC=CC=C21 | 2144.1 | 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-Azabenzimidazole GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-6900000000-56358c9fe320ff6beb5e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Azabenzimidazole 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-Azabenzimidazole 10V, Positive-QTOF | splash10-00di-0900000000-ef10496369a91fe7fe11 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Azabenzimidazole 20V, Positive-QTOF | splash10-00di-0900000000-ef10496369a91fe7fe11 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Azabenzimidazole 40V, Positive-QTOF | splash10-00di-0900000000-ef10496369a91fe7fe11 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Azabenzimidazole 10V, Negative-QTOF | splash10-014i-0900000000-38ae963283fcac1f0a25 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Azabenzimidazole 20V, Negative-QTOF | splash10-014i-0900000000-38ae963283fcac1f0a25 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Azabenzimidazole 40V, Negative-QTOF | splash10-014i-4900000000-3db70a21e0270b07a70d | 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 | 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 | 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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