Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-05-18 15:59:05 UTC |
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Update Date | 2020-02-26 21:39:06 UTC |
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HMDB ID | HMDB0013817 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Di-tert-butylbenzoquinone |
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Description | 2,6-Di-tert-butylbenzoquinone belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review a significant number of articles have been published on 2,6-Di-tert-butylbenzoquinone. |
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Structure | CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 |
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Synonyms | Value | Source |
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2, 6-Di-tert-butyl-P-benzoquinone | HMDB | 2, 6-Di-tert-butylquinone | HMDB | 2,6-Bis(1, 1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione | HMDB | 2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione | HMDB | 2,6-Bis-(1,1-dimethylethyl)-2,5-cycloxehadien-1,4-dione | HMDB | 2,6-Bis-tert-butylbenzoquinone | HMDB | 2,6-Di-t-butyl-P-benzoquinone | HMDB | 2,6-Di-tert-butyl-1,4-benzoquinone | HMDB | 2,6-Di-tert-butyl-P-benzoquinone | HMDB, MeSH | 2,6-Di-tert-butyl-para-benzoquinone | HMDB | 2,6-Di-tert-butylquinone | HMDB | 2,6-Ditert-butylbenzo-1,4-quinone (acd/name 4.0) | HMDB | Benzoquinone, 2,6-di-(1,1-dimethylethyl) | HMDB | DBQ | HMDB | P-Benzoquinone, 2,6-bis-(1,1-dimethylethyl) | HMDB | 2,6-Di-tert-butyl-4-benzoquinone | MeSH | BHT-Quinone | MeSH |
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Chemical Formula | C14H20O2 |
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Average Molecular Weight | 220.3074 |
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Monoisotopic Molecular Weight | 220.146329884 |
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IUPAC Name | 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | 719-22-2 |
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SMILES | CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C |
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InChI Identifier | InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3 |
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InChI Key | RDQSIADLBQFVMY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Monocyclic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Quinone
- P-benzoquinone
- Cyclic ketone
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | |
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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 | 65-67 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 4.42 | 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 - 2,6-Di-tert-butylbenzoquinone EI-B (Non-derivatized) | splash10-00b9-8920000000-ebc9402c163c4b9965f3 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2,6-Di-tert-butylbenzoquinone EI-B (Non-derivatized) | splash10-00b9-8920000000-ebc9402c163c4b9965f3 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Di-tert-butylbenzoquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-4920000000-0567c9ac364393871916 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Di-tert-butylbenzoquinone 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 - 2,6-Di-tert-butylbenzoquinone 40V, Positive-QTOF | splash10-014i-0900000000-d742863aa6db89ec429c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 30V, Positive-QTOF | splash10-03xr-0900000000-3c43fd8df660926ce9e0 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 10V, Positive-QTOF | splash10-03di-0910000000-c1c927f7f46f2b8afd26 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 20V, Positive-QTOF | splash10-03di-0900000000-2cc85cec8e88b993179f | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 10V, Positive-QTOF | splash10-00di-0090000000-4336de7daf4bdb6a9c1c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 20V, Positive-QTOF | splash10-00di-2690000000-bae0aa46f87e3a59590e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 40V, Positive-QTOF | splash10-001i-9400000000-a1f44f6cfb97a7235e19 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 10V, Negative-QTOF | splash10-014i-0090000000-0c87ade0e6630748efb9 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 20V, Negative-QTOF | splash10-014i-0190000000-87ef5d1a4e70eff75c2f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 40V, Negative-QTOF | splash10-02ar-7940000000-671b206c29253ad4c2fe | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 10V, Negative-QTOF | splash10-014i-0090000000-b5ccca7192d7ca154168 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 20V, Negative-QTOF | splash10-014i-0090000000-b5ccca7192d7ca154168 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 40V, Negative-QTOF | splash10-0f7a-1940000000-b3247d89a4dc8b299b0b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 10V, Positive-QTOF | splash10-00di-0390000000-315aae15bb4c647df941 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 20V, Positive-QTOF | splash10-0a4i-9210000000-8304b152be67b0cc2414 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butylbenzoquinone 40V, Positive-QTOF | splash10-0a4i-9200000000-213206084677abe9dacb | 2021-09-25 | 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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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Breath | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Asthma | | details |
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Associated Disorders and Diseases |
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Disease References | Asthma |
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- Ibrahim B, Basanta M, Cadden P, Singh D, Douce D, Woodcock A, Fowler SJ: Non-invasive phenotyping using exhaled volatile organic compounds in asthma. Thorax. 2011 Sep;66(9):804-9. doi: 10.1136/thx.2010.156695. Epub 2011 Jul 11. [PubMed:21749985 ]
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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 | FDB000860 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 12336 |
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KEGG Compound ID | Not Available |
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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 | 12867 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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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 | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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