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 02:43:10 UTC |
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Update Date | 2022-03-07 02:56:52 UTC |
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HMDB ID | HMDB0041074 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | erythro-6,8-Pentatriacontanediol |
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Description | erythro-6,8-Pentatriacontanediol 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 erythro-6,8-Pentatriacontanediol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC InChI=1S/C35H72O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35(37)33-34(36)31-29-6-4-2/h34-37H,3-33H2,1-2H3 |
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Synonyms | Value | Source |
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6,8-Pentatriacontanediol | HMDB | erythro-Form | HMDB |
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Chemical Formula | C35H72O2 |
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Average Molecular Weight | 524.945 |
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Monoisotopic Molecular Weight | 524.553231548 |
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IUPAC Name | pentatriacontane-6,8-diol |
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Traditional Name | pentatriacontane-6,8-diol |
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CAS Registry Number | 155800-92-3 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCC |
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InChI Identifier | InChI=1S/C35H72O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-35(37)33-34(36)31-29-6-4-2/h34-37H,3-33H2,1-2H3 |
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InChI Key | ALIQGMLANZVJJZ-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 | 85 - 87 °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-Pentatriacontanediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C | 3867.1 | Semi standard non polar | 33892256 | erythro-6,8-Pentatriacontanediol,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C | 3865.5 | Semi standard non polar | 33892256 | erythro-6,8-Pentatriacontanediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3884.9 | Semi standard non polar | 33892256 | erythro-6,8-Pentatriacontanediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCC)O[Si](C)(C)C(C)(C)C | 4170.7 | Semi standard non polar | 33892256 | erythro-6,8-Pentatriacontanediol,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCC)O[Si](C)(C)C(C)(C)C | 4168.5 | Semi standard non polar | 33892256 | erythro-6,8-Pentatriacontanediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4437.6 | 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-Pentatriacontanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zfr-5910820000-e58b02879811e406f9d1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-6,8-Pentatriacontanediol GC-MS (2 TMS) - 70eV, Positive | splash10-0ukj-8730259000-5e5be9d450bb6652d1c4 | 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 - erythro-6,8-Pentatriacontanediol 10V, Positive-QTOF | splash10-0a6r-0000390000-3feb3b28215592a4f9ba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 20V, Positive-QTOF | splash10-0a70-6427960000-cf92f1162189a754d29b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 40V, Positive-QTOF | splash10-01ox-4689500000-406a845c1ae657e7e96c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 10V, Negative-QTOF | splash10-00di-0000090000-e324aa577497c4a38b1e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 20V, Negative-QTOF | splash10-05fr-2301690000-92e1fb34f8d1c7fd4c27 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 40V, Negative-QTOF | splash10-05i1-7302900000-cf727a7bc3da352fa005 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 10V, Negative-QTOF | splash10-00di-0000090000-9a891abfa2c15a0ea53e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 20V, Negative-QTOF | splash10-00di-1200190000-e3a69d20192a68bb00b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 40V, Negative-QTOF | splash10-0zmu-5300930000-f8ecf1947cccb6412194 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 10V, Positive-QTOF | splash10-056r-2100290000-f22929593128c9618257 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 20V, Positive-QTOF | splash10-0a6r-9100210000-5a3f56f025418499637b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-6,8-Pentatriacontanediol 40V, Positive-QTOF | splash10-0a4l-9000000000-8dd171ea8b8197096e98 | 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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