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 17:40:44 UTC |
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Update Date | 2022-03-07 02:52:48 UTC |
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HMDB ID | HMDB0031060 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (R)-2-Hydroxysterculic acid |
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Description | (R)-2-Hydroxysterculic acid 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 (R)-2-Hydroxysterculic acid. |
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Structure | CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1 InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22) |
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Synonyms | Value | Source |
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(R)-2-Hydroxysterculate | Generator | 2-Hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoate; | HMDB |
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Chemical Formula | C19H34O3 |
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Average Molecular Weight | 310.4715 |
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Monoisotopic Molecular Weight | 310.250794954 |
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IUPAC Name | 2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid |
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Traditional Name | 2-hydroxy-8-(2-octylcycloprop-1-en-1-yl)octanoic acid |
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CAS Registry Number | 14602-38-1 |
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SMILES | CCCCCCCCC1=C(CCCCCCC(O)C(O)=O)C1 |
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InChI Identifier | InChI=1S/C19H34O3/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(20)19(21)22/h18,20H,2-15H2,1H3,(H,21,22) |
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InChI Key | NIMPMJIXSJYVEO-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
- Medium-chain fatty acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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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(R)-2-Hydroxysterculic acid,1TMS,isomer #1 | CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C)C(=O)O)C1 | 2403.1 | Semi standard non polar | 33892256 | (R)-2-Hydroxysterculic acid,1TMS,isomer #2 | CCCCCCCCC1=C(CCCCCCC(O)C(=O)O[Si](C)(C)C)C1 | 2387.6 | Semi standard non polar | 33892256 | (R)-2-Hydroxysterculic acid,2TMS,isomer #1 | CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C1 | 2423.5 | Semi standard non polar | 33892256 | (R)-2-Hydroxysterculic acid,1TBDMS,isomer #1 | CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O)C1 | 2623.8 | Semi standard non polar | 33892256 | (R)-2-Hydroxysterculic acid,1TBDMS,isomer #2 | CCCCCCCCC1=C(CCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C)C1 | 2615.4 | Semi standard non polar | 33892256 | (R)-2-Hydroxysterculic acid,2TBDMS,isomer #1 | CCCCCCCCC1=C(CCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C1 | 2876.6 | 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 - (R)-2-Hydroxysterculic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-01bc-6490000000-4f8a97ec73ad18dd5cf2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2-Hydroxysterculic acid GC-MS (2 TMS) - 70eV, Positive | splash10-00kr-9614200000-7b8c9c6def12cc828d3e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (R)-2-Hydroxysterculic 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 - (R)-2-Hydroxysterculic acid 10V, Positive-QTOF | splash10-01ox-0193000000-1a847e531bc18c72490e | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Positive-QTOF | splash10-00ks-3980000000-95897ee5ad6989511150 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Positive-QTOF | splash10-052g-9630000000-bded3efafbebd079161b | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Negative-QTOF | splash10-0a4i-1069000000-2dfc128c7ada19e3f729 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Negative-QTOF | splash10-07bf-0091000000-b0ac824d817d2767ac82 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Negative-QTOF | splash10-09a4-7290000000-8bbf5a629f993d852ade | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Negative-QTOF | splash10-0a4i-0039000000-e5790e475e699f451076 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Negative-QTOF | splash10-0a4i-0049000000-180c04daed9788175e65 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Negative-QTOF | splash10-0006-9000000000-fdc3dc3cba3fab823b61 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 10V, Positive-QTOF | splash10-03di-3159000000-f211444e8c7f247115fb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 20V, Positive-QTOF | splash10-08fr-9535000000-4eedc051559b0ac5fa86 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (R)-2-Hydroxysterculic acid 40V, Positive-QTOF | splash10-052f-9100000000-384cb8f0c2b1a2e13768 | 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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