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Record Information |
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Version | 5.0 |
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Status | Detected and Quantified |
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Creation Date | 2013-03-07 21:30:43 UTC |
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Update Date | 2021-09-07 17:05:38 UTC |
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HMDB ID | HMDB0059810 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | m-Xylene |
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Description | m-Xylene, also known as 1,3-xylene or m-dimethylbenzene, belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. The conversion m-xylene to isophthalic acid entails catalytic oxidation. m-Xylene (meta-xylene) is an aromatic hydrocarbon. m-Xylene is possibly neutral. m-Xylene is a plastic tasting compound. m-xylene is found, on average, in the highest concentration in safflowers. m-xylene has also been detected, but not quantified, in black walnuts and parsley. This could make m-xylene a potential biomarker for the consumption of these foods. Xylenes are not acutely toxic, for example the LD50 (rat, oral) is 4300 mg/kg. m-Xylene is a potentially toxic compound. Concerns with xylenes focus on narcotic effects. The m- stands for meta-, indicating that the two methyl groups in m-xylene occupy positions 1 and 3 on a benzene ring. All xylene isomers are colorless and highly flammable. Petroleum contains about 1 weight percent xylenes. |
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Structure | InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 |
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Synonyms | Value | Source |
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1,3-Dimethylbenzene | ChEBI | 1,3-Dimethylbenzol | ChEBI | 1,3-Xylene | ChEBI | 3-Xylene | ChEBI | m-Dimethylbenzene | ChEBI | m-Methyltoluene | ChEBI | m-Xylol | ChEBI | Meta-xylene | ChEBI |
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Chemical Formula | C8H10 |
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Average Molecular Weight | 106.165 |
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Monoisotopic Molecular Weight | 106.07825032 |
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IUPAC Name | 1,3-xylene |
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Traditional Name | M-xylene |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(C)=CC=C1 |
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InChI Identifier | InChI=1S/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3 |
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InChI Key | IVSZLXZYQVIEFR-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. |
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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 | Xylenes |
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Direct Parent | m-Xylenes |
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Alternative Parents | |
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Substituents | - M-xylene
- 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-Xylene EI-B (Non-derivatized) | splash10-052f-9400000000-2f01cb2d1d9a3cb2c00a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Xylene EI-B (Non-derivatized) | splash10-052f-9400000000-df0f65246037f2bfb507 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Xylene CI-B (Non-derivatized) | splash10-0a4i-0900000000-2370bbe07a9d5e20584f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Xylene EI-B (Non-derivatized) | splash10-052f-9400000000-2f01cb2d1d9a3cb2c00a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Xylene EI-B (Non-derivatized) | splash10-052f-9400000000-df0f65246037f2bfb507 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - m-Xylene CI-B (Non-derivatized) | splash10-0a4i-0900000000-2370bbe07a9d5e20584f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - m-Xylene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-5900000000-8bb4470d1d34c4bdbba9 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - m-Xylene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-052f-9300000000-1d9e623f1ed39f29c5b6 | 2014-09-20 | Not Available | 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-Xylene 10V, Positive-QTOF | splash10-0a4i-0900000000-1408ea7794c1dd42097e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 20V, Positive-QTOF | splash10-0a4i-0900000000-a18170561f3e5d8b9f5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 40V, Positive-QTOF | splash10-0aor-9500000000-7f307619895b31097120 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 10V, Negative-QTOF | splash10-0a4i-0900000000-51ad3e28bd0c6572b441 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 20V, Negative-QTOF | splash10-0a4i-0900000000-51ad3e28bd0c6572b441 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 40V, Negative-QTOF | splash10-0a4i-4900000000-1f1973b947c3c42a28b6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 10V, Positive-QTOF | splash10-0a4i-2900000000-b1f1a68d446da42d7ad6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 20V, Positive-QTOF | splash10-004l-9100000000-fc29268619d061ae3611 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 40V, Positive-QTOF | splash10-014i-9000000000-da7286fba0f1ecc72e96 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 10V, Negative-QTOF | splash10-0a4i-0900000000-861947f0491f909a2588 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 20V, Negative-QTOF | splash10-0a4i-0900000000-861947f0491f909a2588 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - m-Xylene 40V, Negative-QTOF | splash10-0a4i-1900000000-d421ee990836412c0901 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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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Blood | Detected and Quantified | 0.00129 (0.00120-0.00138) uM | Adult (>18 years old) | Not Specified | Normal | | details | Blood | Detected and Quantified | 0.00111 (0.000989-0.00122) uM | Children (1-13 years old) | Not Specified | 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 | Campylobacter jejuni infection | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Ulcerative Colitis | | details |
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Associated Disorders and Diseases |
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Disease References | Ulcerative colitis |
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- Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
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Associated OMIM IDs | None |
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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 | FDB005816 |
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KNApSAcK ID | C00035778 |
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Chemspider ID | 7641 |
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KEGG Compound ID | C07208 |
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BioCyc ID | META-XYLENE |
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BiGG ID | Not Available |
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Wikipedia Link | M-xylene |
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METLIN ID | Not Available |
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PubChem Compound | 7929 |
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PDB ID | Not Available |
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ChEBI ID | 28488 |
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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 | - Wang DL, Chen CL, Zhao C, Gao J, Kong DY, You H, Brugger J: [The solution of nonlinear function of ion mobility based on FAIMS spectrum peak position]. Guang Pu Xue Yu Guang Pu Fen Xi. 2012 Aug;32(8):2050-5. [PubMed:23156750 ]
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