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 22:00:14 UTC |
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Update Date | 2021-09-26 22:52:58 UTC |
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HMDB ID | HMDB0244876 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 1H-Imidazol-2-amine |
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Description | 1H-Imidazol-2-amine, also known as 2-aminoimidazole, belongs to the class of organic compounds known as aminoimidazoles. These are organic compounds containing an amino group linked to an imidazole ring. Based on a literature review very few articles have been published on 1H-Imidazol-2-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1h-imidazol-2-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1H-Imidazol-2-amine 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/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6) |
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Synonyms | Value | Source |
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2-Aminoimidazole | HMDB |
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Chemical Formula | C3H5N3 |
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Average Molecular Weight | 83.0919 |
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Monoisotopic Molecular Weight | 83.048347175 |
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IUPAC Name | 2,3-dihydro-1H-imidazol-2-imine |
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Traditional Name | 1,3-dihydroimidazol-2-imine |
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CAS Registry Number | Not Available |
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SMILES | N=C1NC=CN1 |
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InChI Identifier | InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6) |
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InChI Key | DEPDDPLQZYCHOH-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminoimidazoles. These are organic compounds containing an amino group linked to an imidazole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Azoles |
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Sub Class | Imidazoles |
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Direct Parent | Aminoimidazoles |
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Alternative Parents | |
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Substituents | - Aminoimidazole
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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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1H-Imidazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=C[NH]1 | 1160.8 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=C[NH]1 | 1282.2 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,1TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=C[NH]1 | 1938.1 | Standard polar | 33892256 | 1H-Imidazol-2-amine,1TMS,isomer #2 | C[Si](C)(C)N1C=C[NH]C1=N | 1283.0 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,1TMS,isomer #2 | C[Si](C)(C)N1C=C[NH]C1=N | 1312.6 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,1TMS,isomer #2 | C[Si](C)(C)N1C=C[NH]C1=N | 2042.5 | Standard polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C | 1314.0 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C | 1394.2 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #1 | C[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C | 1848.0 | Standard polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #2 | C[Si](C)(C)N1C=CN([Si](C)(C)C)C1=N | 1373.4 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #2 | C[Si](C)(C)N1C=CN([Si](C)(C)C)C1=N | 1426.8 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,2TMS,isomer #2 | C[Si](C)(C)N1C=CN([Si](C)(C)C)C1=N | 1877.8 | Standard polar | 33892256 | 1H-Imidazol-2-amine,3TMS,isomer #1 | C[Si](C)(C)N=C1N([Si](C)(C)C)C=CN1[Si](C)(C)C | 1454.2 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,3TMS,isomer #1 | C[Si](C)(C)N=C1N([Si](C)(C)C)C=CN1[Si](C)(C)C | 1487.4 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,3TMS,isomer #1 | C[Si](C)(C)N=C1N([Si](C)(C)C)C=CN1[Si](C)(C)C | 1751.9 | Standard polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=C[NH]1 | 1421.2 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=C[NH]1 | 1480.8 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=C[NH]1 | 2144.9 | Standard polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C[NH]C1=N | 1538.5 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C[NH]C1=N | 1485.6 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=C[NH]C1=N | 2200.0 | Standard polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C(C)(C)C | 1788.9 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C(C)(C)C | 1797.5 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1[NH]C=CN1[Si](C)(C)C(C)(C)C | 2050.5 | Standard polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN([Si](C)(C)C(C)(C)C)C1=N | 1825.1 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN([Si](C)(C)C(C)(C)C)C1=N | 1787.8 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=CN([Si](C)(C)C(C)(C)C)C1=N | 2027.2 | Standard polar | 33892256 | 1H-Imidazol-2-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C | 2119.5 | Semi standard non polar | 33892256 | 1H-Imidazol-2-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C | 2103.1 | Standard non polar | 33892256 | 1H-Imidazol-2-amine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C | 1999.8 | 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 - 1H-Imidazol-2-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-5ddc2e5f38d11c6e309d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1H-Imidazol-2-amine 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 - 1H-Imidazol-2-amine 10V, Positive-QTOF | splash10-001i-9000000000-cc88d9cd94ae7b2c176d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazol-2-amine 20V, Positive-QTOF | splash10-0536-9000000000-ff202acb78a5ec4ae348 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazol-2-amine 40V, Positive-QTOF | splash10-0a4l-9000000000-f9d748d7e5af14537020 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazol-2-amine 10V, Negative-QTOF | splash10-001i-9000000000-3c279b1eddb7eb96d639 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazol-2-amine 20V, Negative-QTOF | splash10-00lu-9000000000-47a19f719b84c6e0355b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1H-Imidazol-2-amine 40V, Negative-QTOF | splash10-0006-9000000000-798f8eda7f43a4f6b235 | 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) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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