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 23:05:18 UTC |
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Update Date | 2022-03-07 02:55:31 UTC |
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HMDB ID | HMDB0037830 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-7-Hydroxyhexadecanedioic acid |
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Description | xi-7-Hydroxyhexadecanedioic acid, also known as 10-hydroxy-hexadecan-1,16-dioate, 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. Based on a literature review a significant number of articles have been published on xi-7-Hydroxyhexadecanedioic acid. |
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Structure | OC(CCCCCCCCC(O)=O)CCCCCC(O)=O InChI=1S/C16H30O5/c17-14(11-7-5-9-13-16(20)21)10-6-3-1-2-4-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21) |
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Synonyms | Value | Source |
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XI-7-hydroxyhexadecanedioate | Generator | 10-Hydroxy-hexadecan-1,16-dioate | HMDB |
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Chemical Formula | C16H30O5 |
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Average Molecular Weight | 302.4064 |
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Monoisotopic Molecular Weight | 302.20932407 |
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IUPAC Name | 7-hydroxyhexadecanedioic acid |
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Traditional Name | 7-hydroxyhexadecanedioic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(CCCCCCCCC(O)=O)CCCCCC(O)=O |
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InChI Identifier | InChI=1S/C16H30O5/c17-14(11-7-5-9-13-16(20)21)10-6-3-1-2-4-8-12-15(18)19/h14,17H,1-13H2,(H,18,19)(H,20,21) |
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InChI Key | BNKCVLYEVLBHCL-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
- Dicarboxylic acid or derivatives
- Secondary alcohol
- 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 | |
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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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xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #1 | C[Si](C)(C)OC(CCCCCCCCC(=O)O)CCCCCC(=O)O | 2587.4 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O | 2594.8 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,1TMS,isomer #3 | C[Si](C)(C)OC(=O)CCCCCC(O)CCCCCCCCC(=O)O | 2589.9 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O)O[Si](C)(C)C | 2605.0 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #2 | C[Si](C)(C)OC(=O)CCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C | 2602.7 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TMS,isomer #3 | C[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O[Si](C)(C)C | 2626.6 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2657.9 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(CCCCCCCCC(=O)O)CCCCCC(=O)O | 2854.6 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O | 2834.5 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCC(O)CCCCCCCCC(=O)O | 2831.9 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3140.3 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCC(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3141.7 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(O)CCCCCC(=O)O[Si](C)(C)C(C)(C)C | 3123.2 | Semi standard non polar | 33892256 | xi-7-Hydroxyhexadecanedioic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(CCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3382.3 | 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 - xi-7-Hydroxyhexadecanedioic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-002o-1690000000-e40159bd94f36b6372db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-7-Hydroxyhexadecanedioic acid GC-MS (3 TMS) - 70eV, Positive | splash10-0fb9-7339420000-3b6355a4ae70c8be1bd6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-7-Hydroxyhexadecanedioic 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 - xi-7-Hydroxyhexadecanedioic acid 10V, Positive-QTOF | splash10-00kr-0091000000-6cc5d63a3e89a1c7d3f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Positive-QTOF | splash10-000i-0390000000-45f001a170c892d0d142 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Positive-QTOF | splash10-01ow-5950000000-bb15d0ad33cd6007acfd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Negative-QTOF | splash10-0udi-0069000000-3ebfea4a13058604dc40 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Negative-QTOF | splash10-0pc9-0193000000-efb7ac27022d00da85f5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Negative-QTOF | splash10-0a4i-9340000000-d3665c16d313311add29 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Positive-QTOF | splash10-000i-0190000000-5e2a9b98f494403c9797 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Positive-QTOF | splash10-00kr-1390000000-b2e89e3c91b3e3bd3317 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Positive-QTOF | splash10-052b-9610000000-a776a378de560d45ed44 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 10V, Negative-QTOF | splash10-0f89-0094000000-360a5461af10a02279c8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 20V, Negative-QTOF | splash10-0pwi-1191000000-76b5e13da5f4667716f3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-7-Hydroxyhexadecanedioic acid 40V, Negative-QTOF | splash10-0a5d-7890000000-e47789286b5d8185c345 | 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 ]
- (). 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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