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 22:15:53 UTC |
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Update Date | 2021-09-26 22:53:28 UTC |
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HMDB ID | HMDB0245166 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Hydroxypyrazine |
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Description | 2-Hydroxypyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. Based on a literature review very few articles have been published on 2-Hydroxypyrazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxypyrazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxypyrazine 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/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) |
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Synonyms | Value | Source |
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1,2-Dihydropyrazin-2-one | HMDB |
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Chemical Formula | C4H4N2O |
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Average Molecular Weight | 96.089 |
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Monoisotopic Molecular Weight | 96.032362757 |
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IUPAC Name | 1,2-dihydropyrazin-2-one |
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Traditional Name | pyrazine-2-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1NC=CN=C1 |
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InChI Identifier | InChI=1S/C4H4N2O/c7-4-3-5-1-2-6-4/h1-3H,(H,6,7) |
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InChI Key | HUTNOYOBQPAKIA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. |
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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 | Pyrazines |
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Direct Parent | Pyrazines |
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Alternative Parents | |
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Substituents | - Pyrazine
- Heteroaromatic compound
- Lactam
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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2-Hydroxypyrazine,1TMS,isomer #1 | C[Si](C)(C)N1C=CN=CC1=O | 1317.1 | Semi standard non polar | 33892256 | 2-Hydroxypyrazine,1TMS,isomer #1 | C[Si](C)(C)N1C=CN=CC1=O | 1295.8 | Standard non polar | 33892256 | 2-Hydroxypyrazine,1TMS,isomer #1 | C[Si](C)(C)N1C=CN=CC1=O | 1643.3 | Standard polar | 33892256 | 2-Hydroxypyrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=CC1=O | 1524.7 | Semi standard non polar | 33892256 | 2-Hydroxypyrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=CC1=O | 1524.2 | Standard non polar | 33892256 | 2-Hydroxypyrazine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N1C=CN=CC1=O | 1778.5 | 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 - 2-Hydroxypyrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ke-9000000000-3c5e9b4990f9ab7c9778 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxypyrazine 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-Hydroxypyrazine 10V, Positive-QTOF | splash10-0002-9000000000-29adb0f008065ebf0129 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxypyrazine 20V, Positive-QTOF | splash10-0002-9000000000-842c2edbcd7cc1c55f31 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxypyrazine 40V, Positive-QTOF | splash10-0f6x-9000000000-909ec9d2dfc3436157bc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxypyrazine 10V, Negative-QTOF | splash10-014i-9000000000-52af0f57e8c391b866ea | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxypyrazine 20V, Negative-QTOF | splash10-0002-9000000000-0632fbbbb9173289a17e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxypyrazine 40V, Negative-QTOF | splash10-0006-9000000000-7aefa098c9a5a3feded1 | 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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