Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2014-04-11 22:17:26 UTC |
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Update Date | 2021-09-14 15:46:31 UTC |
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HMDB ID | HMDB0061665 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 15-hydroxyicosanoic acid |
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Description | 15-hydroxyicosanoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. 15-hydroxyicosanoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CCCCCC(O)CCCCCCCCCCCCCC(O)=O InChI=1S/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23) |
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Synonyms | Value | Source |
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15-Hydroxyicosanoate | Generator | 15-Hydroxyeicosanoic acid | HMDB | 15-Hydroxyeicosanoic acid, (S)-isomer | HMDB |
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Chemical Formula | C20H40O3 |
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Average Molecular Weight | 328.5298 |
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Monoisotopic Molecular Weight | 328.297745146 |
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IUPAC Name | 15-hydroxyicosanoic acid |
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Traditional Name | 15-hydroxyicosanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCC(O)CCCCCCCCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C20H40O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h19,21H,2-18H2,1H3,(H,22,23) |
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InChI Key | BLERHOKJGPAHCL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 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 acids and conjugates |
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Direct Parent | Long-chain fatty acids |
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Alternative Parents | |
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Substituents | - Long-chain fatty acid
- Hydroxy fatty acid
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | Not Available |
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Process | Not Available |
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Role | Not Available |
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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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15-hydroxyicosanoic acid,1TMS,isomer #1 | CCCCCC(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C | 2620.3 | Semi standard non polar | 33892256 | 15-hydroxyicosanoic acid,1TMS,isomer #2 | CCCCCC(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C | 2620.3 | Semi standard non polar | 33892256 | 15-hydroxyicosanoic acid,2TMS,isomer #1 | CCCCCC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2641.5 | Semi standard non polar | 33892256 | 15-hydroxyicosanoic acid,1TBDMS,isomer #1 | CCCCCC(CCCCCCCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 2881.6 | Semi standard non polar | 33892256 | 15-hydroxyicosanoic acid,1TBDMS,isomer #2 | CCCCCC(O)CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2880.4 | Semi standard non polar | 33892256 | 15-hydroxyicosanoic acid,2TBDMS,isomer #1 | CCCCCC(CCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3140.7 | 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 - 15-hydroxyicosanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-06r6-9561000000-b17f12af0b97daafd980 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-hydroxyicosanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-05i9-9261200000-262ce9121a3509de8c3d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 15-hydroxyicosanoic acid 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 - 15-hydroxyicosanoic acid 10V, Positive-QTOF | splash10-03di-0049000000-0bbdb8dee7694bd31bdf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 20V, Positive-QTOF | splash10-03xu-5394000000-612aadbf61707667624a | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 40V, Positive-QTOF | splash10-05mo-9830000000-855e4f8f457e21dedbb5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 10V, Negative-QTOF | splash10-004i-0019000000-674f2002f34fd0dcd45e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 20V, Negative-QTOF | splash10-0a6r-2049000000-4c28f8dc24888e8bc22b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 40V, Negative-QTOF | splash10-0a4l-9130000000-5834ee188e06e5fb9c10 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 10V, Positive-QTOF | splash10-03di-1249000000-b7529073be416cfecf0a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 20V, Positive-QTOF | splash10-03dl-4895000000-206a20fc238631b33f66 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 40V, Positive-QTOF | splash10-0abc-9200000000-5257668b1da4a0efd468 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 10V, Negative-QTOF | splash10-004i-0009000000-e92635439860382346eb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 20V, Negative-QTOF | splash10-056r-1029000000-9caa13824f8efaa7fe7c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 15-hydroxyicosanoic acid 40V, Negative-QTOF | splash10-052f-9131000000-e08a213421d7f0add30d | 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 ]
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
- The AOCS Lipid Library [Link]
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