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 22:23:35 UTC |
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Update Date | 2022-09-22 17:44:19 UTC |
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HMDB ID | HMDB0245308 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Pyridinecarboxaldehyde |
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Description | 2-Pyridinecarboxaldehyde, also known as 2-picolinaldehyde or 2-pyridylformaldehyde, belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Based on a literature review a significant number of articles have been published on 2-Pyridinecarboxaldehyde. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-pyridinecarboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Pyridinecarboxaldehyde 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/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H |
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Synonyms | Value | Source |
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2-Picolinaldehyde | ChEBI | 2-Picolinealdehyde | ChEBI | 2-Pyridaldehyde | ChEBI | 2-Pyridinecarbaldehyde | ChEBI | 2-Pyridylaldehyde | ChEBI | 2-Pyridylcarboxaldehyde | ChEBI | 2-Pyridylformaldehyde | ChEBI | alpha-Picolinaldehyde | ChEBI | O-Nicotinaldehyde | ChEBI | Picolinal | ChEBI | Picolinaldehyde | ChEBI | Picolinic aldehyde | ChEBI | Pyridine-2-aldehyde | ChEBI | Pyridine-2-carboxaldehyde | ChEBI | a-Picolinaldehyde | Generator | Α-picolinaldehyde | Generator | 2-Pyridinecarboxaldehyde | ChEBI |
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Chemical Formula | C6H5NO |
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Average Molecular Weight | 107.112 |
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Monoisotopic Molecular Weight | 107.037113785 |
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IUPAC Name | pyridine-2-carbaldehyde |
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Traditional Name | 2-formylpyridine |
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CAS Registry Number | Not Available |
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SMILES | O=CC1=NC=CC=C1 |
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InChI Identifier | InChI=1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H |
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InChI Key | CSDSSGBPEUDDEE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyridines and derivatives |
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Sub Class | Pyridine carboxaldehydes |
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Direct Parent | Pyridine carboxaldehydes |
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Alternative Parents | |
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Substituents | - 2-pyridine carboxaldehyde
- Aryl-aldehyde
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aldehyde
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 IndicesUnderivatized |
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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-Pyridinecarboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9500000000-d6b67f4ba5958fafe23a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Pyridinecarboxaldehyde 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-Pyridinecarboxaldehyde 10V, Positive-QTOF | splash10-003r-9000000000-f659d2ecde9418d43521 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Pyridinecarboxaldehyde 20V, Positive-QTOF | splash10-004i-9000000000-62c08b1539eb7eef5f73 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Pyridinecarboxaldehyde 40V, Positive-QTOF | splash10-0ufr-9000000000-d668fa3b3202f20fb5c3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Pyridinecarboxaldehyde 10V, Negative-QTOF | splash10-0a6r-7900000000-d4d5310420d21d915fbe | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Pyridinecarboxaldehyde 20V, Negative-QTOF | splash10-004i-9300000000-51da4922d266e80e17e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Pyridinecarboxaldehyde 40V, Negative-QTOF | splash10-03xr-9000000000-de2a35b7f48f13a85874 | 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, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum |
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