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 23:53:45 UTC |
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Update Date | 2022-03-07 02:55:49 UTC |
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HMDB ID | HMDB0038571 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methylhalfordinol |
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Description | Methylhalfordinol belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Methylhalfordinol has been detected, but not quantified in, fruits. This could make methylhalfordinol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methylhalfordinol. |
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Structure | COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1 InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3 |
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Synonyms | Value | Source |
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2-(3-Pyridyl)-5-(4-methoxyphenyl)oxazole | HMDB | 3-[5-(4-Methoxyphenyl)-2-oxazolyl]pyridine, 9ci | HMDB |
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Chemical Formula | C15H12N2O2 |
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Average Molecular Weight | 252.268 |
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Monoisotopic Molecular Weight | 252.089877638 |
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IUPAC Name | 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine |
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Traditional Name | 3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridine |
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CAS Registry Number | 33864-03-8 |
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SMILES | COC1=CC=C(C=C1)C1=CN=C(O1)C1=CN=CC=C1 |
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InChI Identifier | InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3 |
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InChI Key | LHPXYPROPRFEQE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. |
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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 | Oxazoles |
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Direct Parent | Phenyl-1,3-oxazoles |
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Alternative Parents | |
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Substituents | - Phenyl-1,3-oxazole
- Phenoxy compound
- Anisole
- Phenol ether
- Methoxybenzene
- 2,5-disubstituted 1,3-oxazole
- Alkyl aryl ether
- Monocyclic benzene moiety
- Pyridine
- Benzenoid
- Heteroaromatic compound
- Ether
- Oxacycle
- Azacycle
- Organonitrogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen 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 | Property | Value | Reference |
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Melting Point | 100 - 101 °C | 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 - Methylhalfordinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6t-1940000000-068854ed4bd656e5f4bc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylhalfordinol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methylhalfordinol 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 - Methylhalfordinol LC-ESI-qTOF , Positive-QTOF | splash10-0v5i-0369000000-49fefda6aedea749507c | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Methylhalfordinol , positive-QTOF | splash10-03dr-0490000000-f2d17e2cac1f05e94dbf | 2017-09-14 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Positive-QTOF | splash10-0udi-0090000000-47f23d3e333ca456f41d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Positive-QTOF | splash10-0udi-0090000000-049dac1079a6fd243614 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Positive-QTOF | splash10-0udj-6890000000-939b7e9e363383c20505 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Negative-QTOF | splash10-0udi-0090000000-60d9f231d1fbc856075e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Negative-QTOF | splash10-0udi-0090000000-9d63549e5f5f10eb6834 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Negative-QTOF | splash10-0fxt-2950000000-ed9ae5a5e47ddf2691c4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Negative-QTOF | splash10-0udi-0090000000-229652fa3e4351b39559 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Negative-QTOF | splash10-0udi-0090000000-08cb1c5b61a07844e7ab | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Negative-QTOF | splash10-0a4i-1790000000-deb94435a6046940644b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 10V, Positive-QTOF | splash10-0udi-0090000000-2d8e309f77783a76b09d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 20V, Positive-QTOF | splash10-0udi-0090000000-081513055cb0fcab0bc6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methylhalfordinol 40V, Positive-QTOF | splash10-0006-9330000000-48c7774f975a3a72123e | 2021-09-24 | Wishart Lab | View Spectrum |
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