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 02:43:07 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041073 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (6R*,8S*)-6,8-Tetratriacontanediol |
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Description | (6R*,8S*)-6,8-Tetratriacontanediol 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. Based on a literature review a small amount of articles have been published on (6R*,8S*)-6,8-Tetratriacontanediol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C34H70O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34(36)32-33(35)30-28-6-4-2/h33-36H,3-32H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C34H70O2 |
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Average Molecular Weight | 510.9184 |
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Monoisotopic Molecular Weight | 510.537581484 |
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IUPAC Name | tetratriacontane-6,8-diol |
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Traditional Name | tetratriacontane-6,8-diol |
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CAS Registry Number | 155800-91-2 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC |
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InChI Identifier | InChI=1S/C34H70O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34(36)32-33(35)30-28-6-4-2/h33-36H,3-32H2,1-2H3 |
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InChI Key | QRVPXJSEKKWYDP-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
- Secondary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 84 - 85 °C | 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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(6R*,8S*)-6,8-Tetratriacontanediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C | 3761.7 | Semi standard non polar | 33892256 | (6R*,8S*)-6,8-Tetratriacontanediol,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C | 3759.6 | Semi standard non polar | 33892256 | (6R*,8S*)-6,8-Tetratriacontanediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3785.3 | Semi standard non polar | 33892256 | (6R*,8S*)-6,8-Tetratriacontanediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C | 4065.8 | Semi standard non polar | 33892256 | (6R*,8S*)-6,8-Tetratriacontanediol,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C | 4062.8 | Semi standard non polar | 33892256 | (6R*,8S*)-6,8-Tetratriacontanediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4331.4 | Semi 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 - (6R*,8S*)-6,8-Tetratriacontanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ukm-5913700000-997ed1768f08126849ad | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol GC-MS (2 TMS) - 70eV, Positive | splash10-0080-9730268000-c0fa459974744f922cce | 2017-10-06 | 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 - (6R*,8S*)-6,8-Tetratriacontanediol 10V, Positive-QTOF | splash10-01ox-0000930000-971811328fafbf4582d2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 20V, Positive-QTOF | splash10-0f97-5319810000-87934a0f94d530b523cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 40V, Positive-QTOF | splash10-0fr7-3569300000-da36f0ae7fa4a35419cd | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 10V, Negative-QTOF | splash10-0a4i-0000390000-283b865eac72b5a047e5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 20V, Negative-QTOF | splash10-0a4l-2303940000-f1a9568ee2e0a6f18c76 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 40V, Negative-QTOF | splash10-05mp-9407600000-49135d428ed7edb755a4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 10V, Positive-QTOF | splash10-03dl-4100980000-fb9f75d170f2f4b13842 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 20V, Positive-QTOF | splash10-0ckc-9101210000-9bd8854d14cef4bfae49 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 40V, Positive-QTOF | splash10-0a4l-9000000000-be27895f311fcfaca180 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 10V, Negative-QTOF | splash10-0a4i-0000090000-3915db7d5152f24d85e5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 20V, Negative-QTOF | splash10-0a4i-2200290000-de13e6ac82ecf7b26771 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (6R*,8S*)-6,8-Tetratriacontanediol 40V, Negative-QTOF | splash10-000l-4200910000-272d009ea6572495920e | 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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