Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-03-07 21:32:49 UTC |
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Update Date | 2022-03-07 03:17:37 UTC |
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HMDB ID | HMDB0059848 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | m-Ethyl_toluene |
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Description | m-Ethyl_toluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. m-Ethyl_toluene is possibly neutral. These are compounds containing a benzene ring which bears a methane group. |
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Structure | [H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 |
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Synonyms | Value | Source |
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1-Methyl-3-ethylbenzene | ChEBI | m-Ethylmethylbenzene | ChEBI | m-Ethyltoluene | ChEBI | m-Methylethylbenzene | ChEBI |
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Chemical Formula | C9H12 |
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Average Molecular Weight | 120.1916 |
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Monoisotopic Molecular Weight | 120.093900384 |
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IUPAC Name | 1-ethyl-3-methylbenzene |
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Traditional Name | M-ethyltoluene |
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CAS Registry Number | Not Available |
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SMILES | [H]C1=C([H])C(=C([H])C(=C1[H])C([H])([H])C([H])([H])[H])C([H])([H])[H] |
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InChI Identifier | InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3 |
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InChI Key | ZLCSFXXPPANWQY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Toluenes |
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Direct Parent | Toluenes |
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Alternative Parents | |
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Substituents | - Toluene
- Aromatic hydrocarbon
- Unsaturated hydrocarbon
- Hydrocarbon
- 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 IndicesUnderivatized |
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Spectra |
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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 - m-Ethyl_toluene CI-B (Non-derivatized) | splash10-00di-0900000000-ee2ccae05f2a7159c701 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Ethyl_toluene CI-B (Non-derivatized) | splash10-00di-0900000000-ee2ccae05f2a7159c701 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - m-Ethyl_toluene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-4900000000-002a5e8ee8323acb2aaf | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - m-Ethyl_toluene 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 - m-Ethyl_toluene 10V, Positive-QTOF | splash10-00di-0900000000-05c8a1a46a07122b3b95 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Positive-QTOF | splash10-00di-1900000000-c43236e6111596bc2707 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Positive-QTOF | splash10-0zi0-9200000000-776016c5e8b886d1ad94 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Negative-QTOF | splash10-014i-0900000000-14720c3912c630e5b597 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Negative-QTOF | splash10-014i-0900000000-537166eb9ba6b6ecefa0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Negative-QTOF | splash10-0gbc-7900000000-e219f77dfdd311b32321 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Positive-QTOF | splash10-00dl-6900000000-925df95deeb4d57b295f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Positive-QTOF | splash10-0006-9000000000-e9b4049adef2eaf19ca9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Positive-QTOF | splash10-004l-9100000000-5f8ef1b190b7aec388f0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 10V, Negative-QTOF | splash10-014i-0900000000-794ffb5dd5f7d8f3ef50 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 20V, Negative-QTOF | splash10-014i-1900000000-3fb11cd2f82b918c3e3b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Ethyl_toluene 40V, Negative-QTOF | splash10-00kf-9200000000-a084c29c1c51b64636de | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Breath | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative colitis | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Crohn's disease | | details |
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Associated Disorders and Diseases |
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Disease References | Ulcerative colitis |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
| Crohn's disease |
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- De Preter V, Machiels K, Joossens M, Arijs I, Matthys C, Vermeire S, Rutgeerts P, Verbeke K: Faecal metabolite profiling identifies medium-chain fatty acids as discriminating compounds in IBD. Gut. 2015 Mar;64(3):447-58. doi: 10.1136/gutjnl-2013-306423. Epub 2014 May 8. [PubMed:24811995 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | C14522 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 12100 |
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PDB ID | Not Available |
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ChEBI ID | 77512 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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