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 17:37:57 UTC |
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Update Date | 2022-03-07 02:52:37 UTC |
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HMDB ID | HMDB0030612 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1,10-Nonacosanediol |
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Description | 1,10-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. Based on a literature review a small amount of articles have been published on 1,10-Nonacosanediol. |
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Structure | CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29-31H,2-28H2,1H3 |
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Synonyms | Not Available |
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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-1,10-diol |
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Traditional Name | nonacosane-1,10-diol |
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CAS Registry Number | 180005-29-2 |
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SMILES | CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO |
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InChI Identifier | InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23-26-29(31)27-24-21-18-16-19-22-25-28-30/h29-31H,2-28H2,1H3 |
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InChI Key | HMYFTPQNKKROFX-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
- Primary alcohol
- 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 | 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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1,10-Nonacosanediol,1TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO)O[Si](C)(C)C | 3337.4 | Semi standard non polar | 33892256 | 1,10-Nonacosanediol,1TMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO[Si](C)(C)C | 3429.5 | Semi standard non polar | 33892256 | 1,10-Nonacosanediol,2TMS,isomer #1 | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO[Si](C)(C)C)O[Si](C)(C)C | 3408.1 | Semi standard non polar | 33892256 | 1,10-Nonacosanediol,1TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO)O[Si](C)(C)C(C)(C)C | 3657.7 | Semi standard non polar | 33892256 | 1,10-Nonacosanediol,1TBDMS,isomer #2 | CCCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO[Si](C)(C)C(C)(C)C | 3688.7 | Semi standard non polar | 33892256 | 1,10-Nonacosanediol,2TBDMS,isomer #1 | CCCCCCCCCCCCCCCCCCCC(CCCCCCCCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3958.0 | 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 - 1,10-Nonacosanediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dm-3950100000-dc502b11bbe6d5ac880a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Nonacosanediol GC-MS (2 TMS) - 70eV, Positive | splash10-01b9-9714030000-05905378b9b616ad95be | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-Nonacosanediol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1,10-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 - 1,10-Nonacosanediol 10V, Positive-QTOF | splash10-00dl-0000900000-ff1d54227c7fc945cf31 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 20V, Positive-QTOF | splash10-05fu-2660900000-bce1018dd542f1efa4cf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 40V, Positive-QTOF | splash10-052f-8792000000-601f7f842ef7d3b01ef5 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 10V, Negative-QTOF | splash10-000i-0000900000-edbb40efb6ce97cbf203 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 20V, Negative-QTOF | splash10-0079-0111900000-dd17f40023fe9f855e08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 40V, Negative-QTOF | splash10-05mp-8972200000-7dba344ff525fcb9fdec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 10V, Positive-QTOF | splash10-00dl-1000900000-559cf236abdaa00456b5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 20V, Positive-QTOF | splash10-05fr-8022900000-ccce834c19aec9461225 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 40V, Positive-QTOF | splash10-0a4l-9000000000-c715d8dd00b777cd2bdc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 10V, Negative-QTOF | splash10-000i-0000900000-1d41273a6d1b04f5e42b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 20V, Negative-QTOF | splash10-000i-0000900000-e15848c2065a7f8aae46 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1,10-Nonacosanediol 40V, Negative-QTOF | splash10-00du-2219500000-44fb93bb7ff5894f30a1 | 2021-09-22 | 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 | FDB002508 |
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KNApSAcK ID | C00057162 |
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Chemspider ID | 35013239 |
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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 | 101995353 |
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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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