Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:51:59 UTC |
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Update Date | 2022-03-07 02:56:55 UTC |
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HMDB ID | HMDB0041201 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Panaquinquecol 7 |
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Description | Panaquinquecol 7 belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, panaquinquecol 7 is considered to be a fatty alcohol. Based on a literature review a significant number of articles have been published on Panaquinquecol 7. |
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Structure | CCCCCCCC1OC1CC#CC#CC(=O)CCO InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3 |
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Synonyms | Value | Source |
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9,10-Epoxy-1-hydroxy-4,6-heptadecadiyn-3-one | HMDB | PQ 7 | HMDB |
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Chemical Formula | C17H24O3 |
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Average Molecular Weight | 276.3707 |
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Monoisotopic Molecular Weight | 276.172544634 |
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IUPAC Name | 8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one |
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Traditional Name | 8-(3-heptyloxiran-2-yl)-1-hydroxyocta-4,6-diyn-3-one |
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CAS Registry Number | 155519-47-4 |
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SMILES | CCCCCCCC1OC1CC#CC#CC(=O)CCO |
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InChI Identifier | InChI=1S/C17H24O3/c1-2-3-4-5-8-11-16-17(20-16)12-9-6-7-10-15(19)13-14-18/h16-18H,2-5,8,11-14H2,1H3 |
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InChI Key | XEUPFPHHPCQXFV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty alcohols |
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Direct Parent | Fatty alcohols |
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Alternative Parents | |
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Substituents | - Fatty alcohol
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Alpha,beta-unsaturated ketone
- Ketone
- Dialkyl ether
- Oxirane
- Ether
- Oxacycle
- Organoheterocyclic compound
- Organic oxide
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Primary alcohol
- Carbonyl group
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Panaquinquecol 7,1TMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=O)CCO[Si](C)(C)C | 2438.9 | Semi standard non polar | 33892256 | Panaquinquecol 7,1TMS,isomer #2 | CCCCCCCC1OC1CC#CC#CC(=CCO)O[Si](C)(C)C | 2448.4 | Semi standard non polar | 33892256 | Panaquinquecol 7,2TMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C)O[Si](C)(C)C | 2545.3 | Semi standard non polar | 33892256 | Panaquinquecol 7,2TMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C)O[Si](C)(C)C | 2440.8 | Standard non polar | 33892256 | Panaquinquecol 7,1TBDMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=O)CCO[Si](C)(C)C(C)(C)C | 2652.6 | Semi standard non polar | 33892256 | Panaquinquecol 7,1TBDMS,isomer #2 | CCCCCCCC1OC1CC#CC#CC(=CCO)O[Si](C)(C)C(C)(C)C | 2692.6 | Semi standard non polar | 33892256 | Panaquinquecol 7,2TBDMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2972.2 | Semi standard non polar | 33892256 | Panaquinquecol 7,2TBDMS,isomer #1 | CCCCCCCC1OC1CC#CC#CC(=CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2837.2 | Standard non polar | 33892256 |
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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 - Panaquinquecol 7 GC-MS (Non-derivatized) - 70eV, Positive | splash10-001c-9530000000-6c6f360095a42e157808 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (1 TMS) - 70eV, Positive | splash10-00sr-9431000000-cc5f4ba3bdb5cd3d7b61 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Panaquinquecol 7 GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Panaquinquecol 7 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 - Panaquinquecol 7 10V, Positive-QTOF | splash10-0a6r-0290000000-68c8555a58a5e1e0c264 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Positive-QTOF | splash10-0cdl-6940000000-d0f5a3a0194e943aa9e3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Positive-QTOF | splash10-052g-9200000000-257647b3de70c8a034d6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Negative-QTOF | splash10-004i-0190000000-94d09af67a68d19dfca5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Negative-QTOF | splash10-054k-2690000000-931d7c6a7ce9494375af | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Negative-QTOF | splash10-052g-7900000000-9572ea167b829353a3ae | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Negative-QTOF | splash10-004i-0190000000-76a0005e05d5bbc74eeb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Negative-QTOF | splash10-056u-5490000000-1a96fa46e0bdc56a0798 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Negative-QTOF | splash10-014l-9720000000-e36270d8ca667a67812b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 10V, Positive-QTOF | splash10-004i-1290000000-9006612ae41d3b978655 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 20V, Positive-QTOF | splash10-052f-9660000000-40da243de716877f87d2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Panaquinquecol 7 40V, Positive-QTOF | splash10-07bf-9300000000-1738ecbfc76e73e5aecd | 2021-09-22 | Wishart Lab | View Spectrum |
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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 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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