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 20:40:36 UTC |
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Update Date | 2022-03-07 02:54:35 UTC |
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HMDB ID | HMDB0035667 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Hydroxy-6-docosanone |
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Description | 4-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 4-Hydroxy-6-docosanone. |
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Structure | CCCCCCCCCCCCCCCCC(=O)CC(O)CCC InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,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 | 4-hydroxydocosan-6-one |
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Traditional Name | 4-hydroxydocosan-6-one |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCC(=O)CC(O)CCC |
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InChI Identifier | InChI=1S/C22H44O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24)20-21(23)18-4-2/h21,23H,3-20H2,1-2H3 |
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InChI Key | GBEUDUOROXAYDL-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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4-Hydroxy-6-docosanone,1TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C | 2540.3 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,1TMS,isomer #2 | CCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C | 2620.2 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,1TMS,isomer #3 | CCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C | 2678.4 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2681.3 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2606.5 | Standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2674.4 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C)O[Si](C)(C)C | 2640.7 | Standard non polar | 33892256 | 4-Hydroxy-6-docosanone,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=O)CC(CCC)O[Si](C)(C)C(C)(C)C | 2823.6 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCC(=CC(O)CCC)O[Si](C)(C)C(C)(C)C | 2894.1 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,1TBDMS,isomer #3 | CCCCCCCCCCCCCCCC=C(CC(O)CCC)O[Si](C)(C)C(C)(C)C | 2926.0 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3188.2 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCC(=CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2920.0 | Standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3154.7 | Semi standard non polar | 33892256 | 4-Hydroxy-6-docosanone,2TBDMS,isomer #2 | CCCCCCCCCCCCCCCC=C(CC(CCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2960.3 | 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 - 4-Hydroxy-6-docosanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-01b9-6941000000-a5c9878d33d4e192298a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Hydroxy-6-docosanone GC-MS (1 TMS) - 70eV, Positive | splash10-000i-5932000000-3948ccc1057905ef99a0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-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 - 4-Hydroxy-6-docosanone 10V, Positive-QTOF | splash10-00dl-1019000000-c44829e831f9231ffeb5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Positive-QTOF | splash10-0kmi-6494000000-74001e65c7c4a45f8e72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Positive-QTOF | splash10-054o-9680000000-5c11e6efaf020d182d21 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Negative-QTOF | splash10-000i-0019000000-a42630a1a4189157655e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Negative-QTOF | splash10-01bi-7196000000-901410e6cd4aa01b5a5f | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Negative-QTOF | splash10-0aor-9030000000-facc0c222d50461aee30 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Positive-QTOF | splash10-006x-3009000000-822798f70cc7ec4a6266 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Positive-QTOF | splash10-0596-9214000000-0b062bb78f7b765d35a0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Positive-QTOF | splash10-0a4l-9000000000-d0c894f89eccceb8b022 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 10V, Negative-QTOF | splash10-000i-0009000000-ab00cf0a08bd67145ba7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 20V, Negative-QTOF | splash10-00kr-9156000000-e460c49e8f5e24c647b9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Hydroxy-6-docosanone 40V, Negative-QTOF | splash10-00di-9021000000-49c7a9556e391625e586 | 2021-09-23 | 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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