Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 20:39:53 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035655 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 8-Hydroxy-6-docosanone |
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Description | 8-Hydroxy-6-docosanone belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 8-Hydroxy-6-docosanone. |
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Structure | CCCCCCCCCCCCCCC(O)CC(=O)CCCCC InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h22,24H,3-20H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C22H44O2 |
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Average Molecular Weight | 340.5836 |
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Monoisotopic Molecular Weight | 340.334130652 |
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IUPAC Name | 8-hydroxydocosan-6-one |
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Traditional Name | 8-hydroxydocosan-6-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCC(O)CC(=O)CCCCC |
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InChI Identifier | InChI=1S/C22H44O2/c1-3-5-7-8-9-10-11-12-13-14-15-17-19-22(24)20-21(23)18-16-6-4-2/h22,24H,3-20H2,1-2H3 |
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InChI Key | CZYQLDGGYGBNJN-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 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 | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Beta-hydroxy ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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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8-Hydroxy-6-docosanone,1TMS,isomer #1 | CCCCCCCCCCCCCCC(CC(=O)CCCCC)O[Si](C)(C)C | 2502.6 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,1TMS,isomer #2 | CCCCC=C(CC(O)CCCCCCCCCCCCCC)O[Si](C)(C)C | 2644.5 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,1TMS,isomer #3 | CCCCCCCCCCCCCCC(O)C=C(CCCCC)O[Si](C)(C)C | 2581.4 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TMS,isomer #1 | CCCCC=C(CC(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2639.0 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TMS,isomer #1 | CCCCC=C(CC(CCCCCCCCCCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2641.6 | Standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCC(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2638.8 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCC(C=C(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 2601.2 | Standard non polar | 33892256 | 8-Hydroxy-6-docosanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCCC(CC(=O)CCCCC)O[Si](C)(C)C(C)(C)C | 2783.4 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,1TBDMS,isomer #2 | CCCCC=C(CC(O)CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C | 2892.8 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,1TBDMS,isomer #3 | CCCCCCCCCCCCCCC(O)C=C(CCCCC)O[Si](C)(C)C(C)(C)C | 2856.7 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TBDMS,isomer #1 | CCCCC=C(CC(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3125.6 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TBDMS,isomer #1 | CCCCC=C(CC(CCCCCCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2961.1 | Standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCC(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3153.3 | Semi standard non polar | 33892256 | 8-Hydroxy-6-docosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCC(C=C(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2915.7 | 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 - 8-Hydroxy-6-docosanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0002-9551000000-61c7881b6395c7934498 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxy-6-docosanone GC-MS (1 TMS) - 70eV, Positive | splash10-0002-9234000000-6a4c839e5f6d3eb6d730 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Hydroxy-6-docosanone 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 - 8-Hydroxy-6-docosanone 10V, Positive-QTOF | splash10-00dl-1019000000-a274db0136c6904497dd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 20V, Positive-QTOF | splash10-0002-9674000000-6d144f41d4ab825d5517 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 40V, Positive-QTOF | splash10-0005-9850000000-ea8cb96d244755783c5b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 10V, Negative-QTOF | splash10-000i-0119000000-755c779c0ee51119113c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 20V, Negative-QTOF | splash10-03dr-3896000000-5f4daacdd31894f18b72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 40V, Negative-QTOF | splash10-0btd-9350000000-1389833a2447fb1f24a4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 10V, Positive-QTOF | splash10-0596-3009000000-d13b513dfce75c54b198 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 20V, Positive-QTOF | splash10-0ab9-9204000000-3b22cf6b5a7251c98dbd | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 40V, Positive-QTOF | splash10-0a4l-9000000000-b9282b7c1e5c558229c4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 10V, Negative-QTOF | splash10-000i-0209000000-d2c7b5fc627a9ff589b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 20V, Negative-QTOF | splash10-01w0-2329000000-bbd88549382c64b1ee20 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Hydroxy-6-docosanone 40V, Negative-QTOF | splash10-0btc-9431000000-86d88c2e2fb2f5c8641c | 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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