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 02:42:44 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041067 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | erythro-6,8-Nonacosanediol |
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Description | erythro-6,8-Nonacosanediol 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, erythro-6,8-nonacosanediol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on erythro-6,8-Nonacosanediol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3 |
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Synonyms | Value | Source |
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Nonacosane-68-diol | ChEMBL, HMDB | 6,8-Nonacosanediol | HMDB | erythro-Form | HMDB | 6,8-Dihydroxynonacosane | MeSH, HMDB | C29-Alkane-6,8-diol | MeSH, HMDB |
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Chemical Formula | C29H60O2 |
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Average Molecular Weight | 440.7855 |
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Monoisotopic Molecular Weight | 440.459331164 |
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IUPAC Name | nonacosane-6,8-diol |
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Traditional Name | nonacosane-6,8-diol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC |
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InChI Identifier | InChI=1S/C29H60O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-26-29(31)27-28(30)25-23-6-4-2/h28-31H,3-27H2,1-2H3 |
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InChI Key | DAGYDJHSDMRWJX-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 | 72 - 74 °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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erythro-6,8-Nonacosanediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C | 3246.1 | Semi standard non polar | 33892256 | erythro-6,8-Nonacosanediol,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C | 3242.7 | Semi standard non polar | 33892256 | erythro-6,8-Nonacosanediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3280.0 | Semi standard non polar | 33892256 | erythro-6,8-Nonacosanediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C | 3540.1 | Semi standard non polar | 33892256 | erythro-6,8-Nonacosanediol,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C | 3535.1 | Semi standard non polar | 33892256 | erythro-6,8-Nonacosanediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3805.0 | 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 - erythro-6,8-Nonacosanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-6927300000-e9bb45ed51fc2f1469d9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-6,8-Nonacosanediol GC-MS (2 TMS) - 70eV, Positive | splash10-03mr-9521070000-871582eebe81b466a1e8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-6,8-Nonacosanediol 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 - erythro-6,8-Nonacosanediol 10V, Positive-QTOF | splash10-00dl-0000900000-899f712a012173e9e0d0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 20V, Positive-QTOF | splash10-05fs-5556900000-ead7332321e246dfdcca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 40V, Positive-QTOF | splash10-054p-4596000000-c8341d9000c88e3e0885 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 10V, Negative-QTOF | splash10-000i-0000900000-acf2fba0198cd43d3d55 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 20V, Negative-QTOF | splash10-0079-2315900000-c51632e3509f2acc929d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 40V, Negative-QTOF | splash10-0072-7329000000-ea0dfa431e074d906006 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 10V, Positive-QTOF | splash10-0596-2000900000-56c4c5cb40e2b35a9a23 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 20V, Positive-QTOF | splash10-0abc-9101200000-ea1986b77604dbf95dcc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 40V, Positive-QTOF | splash10-0a4l-9000000000-222de0c540fe8f3df5f6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 10V, Negative-QTOF | splash10-000i-0000900000-8ceb52c7269e55914134 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 20V, Negative-QTOF | splash10-000i-1201900000-72dd6f46c742ff993d79 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Nonacosanediol 40V, Negative-QTOF | splash10-01bi-6409600000-62a68719604c88ec7556 | 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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