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 17:42:06 UTC |
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Update Date | 2022-03-07 02:52:54 UTC |
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HMDB ID | HMDB0031284 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | erythro-7,9-Hexatriacontanediol |
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Description | erythro-7,9-Hexatriacontanediol 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-7,9-Hexatriacontanediol. |
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Structure | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC InChI=1S/C36H74O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-8-6-4-2/h35-38H,3-34H2,1-2H3 |
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Synonyms | Value | Source |
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7,9-Hexatriacontanediol | HMDB | erythro-Form | HMDB |
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Chemical Formula | C36H74O2 |
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Average Molecular Weight | 538.9716 |
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Monoisotopic Molecular Weight | 538.568881612 |
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IUPAC Name | hexatriacontane-7,9-diol |
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Traditional Name | hexatriacontane-7,9-diol |
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CAS Registry Number | 193419-75-9 |
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SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)CCCCCC |
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InChI Identifier | InChI=1S/C36H74O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-36(38)34-35(37)32-30-8-6-4-2/h35-38H,3-34H2,1-2H3 |
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InChI Key | KOOOARAKYHSCME-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 | 81 - 84 °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-7,9-Hexatriacontanediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C | 3965.7 | Semi standard non polar | 33892256 | erythro-7,9-Hexatriacontanediol,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C | 3963.9 | Semi standard non polar | 33892256 | erythro-7,9-Hexatriacontanediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C)O[Si](C)(C)C | 3979.7 | Semi standard non polar | 33892256 | erythro-7,9-Hexatriacontanediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(O)CCCCCC)O[Si](C)(C)C(C)(C)C | 4270.8 | Semi standard non polar | 33892256 | erythro-7,9-Hexatriacontanediol,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(CCCCCC)O[Si](C)(C)C(C)(C)C | 4270.4 | Semi standard non polar | 33892256 | erythro-7,9-Hexatriacontanediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(CCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 4537.7 | Semi standard non polar | 33892256 |
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Spectra |
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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-7,9-Hexatriacontanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0l6r-5910730000-e966381ac305aa0e74a2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (2 TMS) - 70eV, Positive | splash10-014s-8611259000-a47398aed6e94b70a79a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-10-13 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - erythro-7,9-Hexatriacontanediol GC-MS ("erythro-7,9-Hexatriacontanediol,1TMS,#1" TMS) - 70eV, Positive | Not Available | 2021-10-14 | 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-7,9-Hexatriacontanediol 10V, Positive-QTOF | splash10-00dr-0000090000-7e23108b8d10f397bef2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 20V, Positive-QTOF | splash10-0g4i-3527490000-b9a9f5e353259a234166 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 40V, Positive-QTOF | splash10-004l-3769300000-f90987857f9f27984fc8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 10V, Negative-QTOF | splash10-000i-0000090000-5111975e4c0cf18114b2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 20V, Negative-QTOF | splash10-00tr-0601690000-7091f36dcf9e369ef651 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 40V, Negative-QTOF | splash10-0c29-4702900000-7cff868c4805a7d27fbb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 10V, Negative-QTOF | splash10-000i-0000090000-343a8b26c297f1e01f71 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 20V, Negative-QTOF | splash10-000i-0200090000-1f98931df8e838d5c450 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 40V, Negative-QTOF | splash10-0zi0-4400950000-6314e109c3d41d71eecf | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 10V, Positive-QTOF | splash10-0079-1100090000-aa77a4977c16dc5d3a83 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 20V, Positive-QTOF | splash10-0abi-9201230000-73ee66e1b367b2d65b81 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - erythro-7,9-Hexatriacontanediol 40V, Positive-QTOF | splash10-0a4l-9000000000-949e9077f142ab2b2ef0 | 2021-09-24 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB003328 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35013341 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 85739763 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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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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