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 22:17:01 UTC |
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Update Date | 2021-09-14 14:57:39 UTC |
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HMDB ID | HMDB0061655 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-hydroxytridecanoic acid |
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Description | 3-hydroxytridecanoic 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. 3-hydroxytridecanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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Structure | InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16) |
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Synonyms | Value | Source |
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3-Hydroxytridecanoate | Generator | 3-Hydroxy-tridecanoate | Generator |
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Chemical Formula | C13H26O3 |
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Average Molecular Weight | 230.3437 |
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Monoisotopic Molecular Weight | 230.188194698 |
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IUPAC Name | 3-hydroxytridecanoic acid |
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Traditional Name | 3-hydroxytridecanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCCCCC(O)CC(O)=O |
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InChI Identifier | InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16) |
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InChI Key | CWSNHZHHWHLJIM-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
- Beta-hydroxy acid
- Branched fatty acid
- Methyl-branched fatty acid
- Hydroxy fatty acid
- Hydroxy acid
- Secondary alcohol
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organooxygen compound
- Alcohol
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organic oxygen compound
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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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 | | Show more...
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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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3-hydroxytridecanoic acid,1TMS,isomer #1 | CCCCCCCCCCC(CC(=O)O)O[Si](C)(C)C | 1889.4 | Semi standard non polar | 33892256 | 3-hydroxytridecanoic acid,1TMS,isomer #2 | CCCCCCCCCCC(O)CC(=O)O[Si](C)(C)C | 1884.7 | Semi standard non polar | 33892256 | 3-hydroxytridecanoic acid,2TMS,isomer #1 | CCCCCCCCCCC(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 1938.7 | Semi standard non polar | 33892256 | 3-hydroxytridecanoic acid,1TBDMS,isomer #1 | CCCCCCCCCCC(CC(=O)O)O[Si](C)(C)C(C)(C)C | 2123.5 | Semi standard non polar | 33892256 | 3-hydroxytridecanoic acid,1TBDMS,isomer #2 | CCCCCCCCCCC(O)CC(=O)O[Si](C)(C)C(C)(C)C | 2126.8 | Semi standard non polar | 33892256 | 3-hydroxytridecanoic acid,2TBDMS,isomer #1 | CCCCCCCCCCC(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 2385.5 | 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 - 3-hydroxytridecanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-000f-9500000000-25366595d2ff7deca1e6 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxytridecanoic acid GC-MS (2 TMS) - 70eV, Positive | splash10-05bo-9132000000-3a025be71d416ab68d03 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-hydroxytridecanoic 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 - 3-hydroxytridecanoic acid 10V, Positive-QTOF | splash10-03di-0490000000-dd77c808b28d6c70c3da | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 20V, Positive-QTOF | splash10-03dj-4940000000-e961beef0102305256ae | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 40V, Positive-QTOF | splash10-052f-9300000000-d8d27d76029fe8f48404 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 10V, Negative-QTOF | splash10-004i-0390000000-2d728f4c44930eafdfea | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 20V, Negative-QTOF | splash10-092i-3970000000-45ffbc64b3d881340413 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 40V, Negative-QTOF | splash10-05mo-9600000000-d3d36f34ec965d669ede | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 10V, Negative-QTOF | splash10-056r-7090000000-03563bd33fba9aa6209e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 20V, Negative-QTOF | splash10-0a4i-9000000000-9c4d42e79dd9a1e6e330 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 40V, Negative-QTOF | splash10-0006-9000000000-24256337cd6db4163a77 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 10V, Positive-QTOF | splash10-001i-9470000000-51f295e6f06d23760364 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 20V, Positive-QTOF | splash10-0avr-9000000000-8d3fc13af9b24e00eda7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-hydroxytridecanoic acid 40V, Positive-QTOF | splash10-0a4l-9000000000-85981ddded053d2fbab7 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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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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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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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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 | 5312749 |
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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 ]
- 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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