Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:55:50 UTC |
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Update Date | 2022-03-07 03:17:43 UTC |
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HMDB ID | HMDB0060353 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone |
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Description | 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | COC1=CC(=O)C(C)=C(C\C=C(/C)CCC=C(C)C)C1=O InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+ |
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Synonyms | Value | Source |
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Alkanesulfonic acid | Generator | Alkanesulphonate | Generator | Alkanesulphonic acid | Generator |
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Chemical Formula | C18H24O3 |
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Average Molecular Weight | 288.3814 |
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Monoisotopic Molecular Weight | 288.172544634 |
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IUPAC Name | 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione |
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Traditional Name | 3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC(=O)C(C)=C(C\C=C(/C)CCC=C(C)C)C1=O |
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InChI Identifier | InChI=1S/C18H24O3/c1-12(2)7-6-8-13(3)9-10-15-14(4)16(19)11-17(21-5)18(15)20/h7,9,11H,6,8,10H2,1-5H3/b13-9+ |
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InChI Key | GKCNNWJPOJGTLV-UKTHLTGXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-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 | Quinone and hydroquinone lipids |
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Direct Parent | Prenylquinones |
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Alternative Parents | |
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Substituents | - Prenylbenzoquinone
- Monoterpenoid
- Monocyclic monoterpenoid
- Quinone
- P-benzoquinone
- Vinylogous ester
- 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 | 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00y0-6690000000-7a5287477e7efa6ad42d | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 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 - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 10V, Positive-QTOF | splash10-000i-0390000000-13adeaaa7fe56e8df717 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 20V, Positive-QTOF | splash10-01b9-3970000000-7b43a420c387498f12a3 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 40V, Positive-QTOF | splash10-014i-9300000000-aacb5ea6317d88b890f9 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 10V, Negative-QTOF | splash10-000i-0190000000-5cdd985c9ca7f6895528 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 20V, Negative-QTOF | splash10-000i-1190000000-bca4f086f15a17ab5f0d | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Polyprenyl-3-methyl-6-methoxy-1,4-benzoquinone 40V, Negative-QTOF | splash10-0aor-9560000000-3809915958556191d17a | 2015-09-15 | 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 | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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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 | 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 | C17561 |
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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 | 10902296 |
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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 | - Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
- 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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