Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:53:51 UTC |
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Update Date | 2023-02-21 17:23:06 UTC |
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HMDB ID | HMDB0033123 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Phenylpyridine |
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Description | 4-Phenylpyridine belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 4-Phenylpyridine has been detected, but not quantified in, several different foods, such as herbal tea, herbs and spices, teas (Camellia sinensis), red tea, and green tea. This could make 4-phenylpyridine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 4-Phenylpyridine. |
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Structure | InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H |
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Synonyms | Value | Source |
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p-Phenylpyridine | MeSH | 4-Phenyl-pyridine | ChEMBL, HMDB | 1-Methyl-4-phenylpyridinium | HMDB | 4-Aza-1,1'-biphenyl | HMDB | Cyperquat | HMDB | N-Methyl-4-phenylpyridine | HMDB | Phenyl-pyridine | HMDB |
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Chemical Formula | C11H9N |
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Average Molecular Weight | 155.1959 |
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Monoisotopic Molecular Weight | 155.073499293 |
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IUPAC Name | 4-phenylpyridine |
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Traditional Name | 4-phenylpyridine |
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CAS Registry Number | 939-23-1 |
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SMILES | C1=CC=C(C=C1)C1=CC=NC=C1 |
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InChI Identifier | InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H |
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InChI Key | JVZRCNQLWOELDU-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. |
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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 | Phenylpyridines |
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Direct Parent | Phenylpyridines |
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Alternative Parents | |
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Substituents | - 4-phenylpyridine
- Benzenoid
- Monocyclic benzene moiety
- Heteroaromatic compound
- Azacycle
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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Experimental GC-MS | GC-MS Spectrum - 4-Phenylpyridine EI-B (Non-derivatized) | splash10-0a4i-4900000000-10e14e0d648ed0b56707 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 4-Phenylpyridine EI-B (Non-derivatized) | splash10-0a4i-4900000000-10e14e0d648ed0b56707 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Phenylpyridine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0900000000-85259f8d9ea92af450b3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Phenylpyridine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Phenylpyridine 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - 4-Phenylpyridine LC-ESI-qTof , Positive-QTOF | splash10-0a6r-0900000000-fe67755f3a6f726d71c7 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 4-Phenylpyridine , positive-QTOF | splash10-0a6r-0900000000-fe67755f3a6f726d71c7 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 4-Phenylpyridine 61V, Positive-QTOF | splash10-0a4i-0900000000-8c62ca28955e3c08c14d | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 10V, Positive-QTOF | splash10-0a4i-0900000000-6b78b624d077f063474e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 20V, Positive-QTOF | splash10-0a4i-0900000000-5be9b32d9d3e3491c5bd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 40V, Positive-QTOF | splash10-0zi0-3900000000-e98a858afea13ed6626a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 10V, Negative-QTOF | splash10-0udi-0900000000-e3a046f2fa89c2924dc5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 20V, Negative-QTOF | splash10-0udi-0900000000-e4d968bfc2db7ca205da | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 40V, Negative-QTOF | splash10-0ufr-1900000000-a28ea482d9fd45c1de3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 10V, Negative-QTOF | splash10-0udi-0900000000-dad8c928447125c7059a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 20V, Negative-QTOF | splash10-0udi-0900000000-24c2b0ba340c0ccf2467 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 40V, Negative-QTOF | splash10-0ufr-1900000000-fef72f47c86d6eda27a8 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 10V, Positive-QTOF | splash10-0a4i-0900000000-c96b9f679f0b9bcb2557 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 20V, Positive-QTOF | splash10-0a4i-0900000000-c942db8b89d28e9d26f3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Phenylpyridine 40V, Positive-QTOF | splash10-0fb9-2900000000-b670de498d6dc479d25f | 2021-09-24 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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