Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-22 16:53:27 UTC |
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Update Date | 2022-09-22 18:34:59 UTC |
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HMDB ID | HMDB0301753 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Methylcatechol |
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Description | 3-methylcatechol, also known as 2,3-dihydroxytoluene or 2,3-toluenediol, is a member of the class of compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. 3-methylcatechol is soluble (in water) and a very weakly acidic compound (based on its pKa). 3-methylcatechol can be found in arabica coffee, beer, cocoa powder, and coffee, which makes 3-methylcatechol a potential biomarker for the consumption of these food products. 3-methylcatechol is a chemical compound . |
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Structure | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
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Synonyms | Value | Source |
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2,3-Dihydroxytoluene | ChEBI | 3-Methylcatechol | Kegg | 2,3-Toluenediol | MeSH |
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Chemical Formula | C7H8O2 |
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Average Molecular Weight | 124.1372 |
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Monoisotopic Molecular Weight | 124.0524295 |
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IUPAC Name | 3-methylbenzene-1,2-diol |
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Traditional Name | 3-methylcatechol |
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CAS Registry Number | 488-17-5 |
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SMILES | CC1=C(O)C(O)=CC=C1 |
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InChI Identifier | InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3 |
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InChI Key | PGSWEKYNAOWQDF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as catechols. Catechols are compounds containing a 1,2-benzenediol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Benzenediols |
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Direct Parent | Catechols |
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Alternative Parents | |
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Substituents | - O-cresol
- M-cresol
- Catechol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 IndicesNot Available |
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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 - 3-Methylcatechol EI-B (Non-derivatized) | splash10-00di-7900000000-30c68a9fce29834d697d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methylcatechol GC-EI-TOF (Non-derivatized) | splash10-0gb9-1930000000-0e12a5db56662ebc8b3c | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylcatechol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6900000000-0b15087afad3efcb530f | 2017-07-27 | 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 - 3-Methylcatechol LC-ESI-QFT , negative-QTOF | splash10-00di-0900000000-d09187141145a60f4a21 | 2020-07-21 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol LC-ESI-QTOF 35V, negative-QTOF | splash10-00di-0900000000-33fd8523a11f2a3f1380 | 2020-07-21 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol n/a 8V, negative-QTOF | splash10-00di-0960000000-3cd3b0c30d267b643753 | 2020-07-21 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol n/a 8V, negative-QTOF | splash10-00di-1900000000-d20dc10f999deda798c4 | 2020-07-21 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 3V, negative-QTOF | splash10-00di-0900000000-11da97d52924ca2ad137 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 4V, negative-QTOF | splash10-00di-0900000000-92dead73d544836d18a3 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 4V, positive-QTOF | splash10-056r-1900000000-c8218e952e34419b10ef | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 5V, positive-QTOF | splash10-056r-2900000000-294f9b9d3bff7bbe0f07 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 7V, positive-QTOF | splash10-056r-3900000000-835bc1392122990ec248 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 10V, positive-QTOF | splash10-0a6r-4900000000-c04e3b16f2200208d566 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 15V, positive-QTOF | splash10-056r-9500000000-0fb37738b7f252ac17ed | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol QTOF 17V, positive-QTOF | splash10-004i-9300000000-7282ecd0ed591d9f8771 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 0V, positive-QTOF | splash10-004i-0900000000-8ee1a4e97b3d4d51fbd3 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 1V, positive-QTOF | splash10-056r-0900000000-ab9953625ddfe2e3a7b2 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 2V, positive-QTOF | splash10-0a6r-0900000000-9b80e0dbef6fc9b052d2 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol Orbitrap 2V, positive-QTOF | splash10-0a4i-1900000000-f899af43c4d617be07c2 | 2020-07-22 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methylcatechol n/a 8V, positive-QTOF | splash10-0a4i-0900000000-a8efa783b158b5e04857 | 2020-07-22 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 10V, Positive-QTOF | splash10-004i-0900000000-3875de3add451f95d6d2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 20V, Positive-QTOF | splash10-004i-3900000000-eb8a770aa433224b2cb8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 40V, Positive-QTOF | splash10-014i-9100000000-f3b484e83effcfdf3feb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 10V, Negative-QTOF | splash10-00di-0900000000-0b76f1d6ee1da11515be | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 20V, Negative-QTOF | splash10-00di-1900000000-d38b8bf198a6b858b397 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 40V, Negative-QTOF | splash10-06dl-9300000000-9917e29b70acc74ca008 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 10V, Positive-QTOF | splash10-0a6r-1900000000-05b5781f8b9f529505b0 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcatechol 20V, Positive-QTOF | splash10-0a6r-9600000000-e48f40f8fb9b564fd3de | 2021-10-21 | 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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