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 17:57:26 UTC |
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Update Date | 2022-03-07 02:53:38 UTC |
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HMDB ID | HMDB0033243 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Corchorifatty acid D |
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Description | Corchorifatty acid D, also known as cfab acid, belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a small amount of articles have been published on Corchorifatty acid D. |
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Structure | CCC(O)\C=C\C=C\C=C\C(=O)CCCCCCCC(O)=O InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+ |
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Synonyms | Value | Source |
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16-Hydroxy-9-oxo-10,12,14-octadecatrienoic acid | HMDB | Corchorifatty acid b | HMDB | CFAB acid | HMDB | 16-Hydroxy-9-oxo-10E,12E,14E-octadecatrienoic acid | HMDB | (10E,12E,14E)-16-Hydroxy-9-oxooctadeca-10,12,14-trienoate | HMDB |
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Chemical Formula | C18H28O4 |
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Average Molecular Weight | 308.4125 |
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Monoisotopic Molecular Weight | 308.198759384 |
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IUPAC Name | (10E,12E,14E)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid |
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Traditional Name | (10E,12E,14E)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid |
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CAS Registry Number | Not Available |
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SMILES | CCC(O)\C=C\C=C\C=C\C(=O)CCCCCCCC(O)=O |
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InChI Identifier | InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+ |
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InChI Key | KLFMLBSZQZVKDC-KDXRDGMUSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. |
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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 | Lineolic acids and derivatives |
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Direct Parent | Lineolic acids and derivatives |
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Alternative Parents | |
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Substituents | - Octadecanoid
- Long-chain fatty acid
- Hydroxy fatty acid
- Fatty acid
- Unsaturated fatty acid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Ketone
- Secondary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Alcohol
- Carbonyl group
- Organooxygen compound
- 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 | | 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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Corchorifatty acid D,1TMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O)O[Si](C)(C)C | 2816.1 | Semi standard non polar | 33892256 | Corchorifatty acid D,1TMS,isomer #2 | CCC(O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C | 2777.3 | Semi standard non polar | 33892256 | Corchorifatty acid D,1TMS,isomer #3 | CCC(O)/C=C/C=C/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C | 2935.3 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2795.5 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TMS,isomer #2 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2935.9 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TMS,isomer #3 | CCC(O)/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2886.8 | Semi standard non polar | 33892256 | Corchorifatty acid D,3TMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2864.6 | Semi standard non polar | 33892256 | Corchorifatty acid D,3TMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2669.7 | Standard non polar | 33892256 | Corchorifatty acid D,1TBDMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3062.0 | Semi standard non polar | 33892256 | Corchorifatty acid D,1TBDMS,isomer #2 | CCC(O)/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 3016.3 | Semi standard non polar | 33892256 | Corchorifatty acid D,1TBDMS,isomer #3 | CCC(O)/C=C/C=C/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3165.6 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TBDMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3292.4 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TBDMS,isomer #2 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3418.8 | Semi standard non polar | 33892256 | Corchorifatty acid D,2TBDMS,isomer #3 | CCC(O)/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3379.1 | Semi standard non polar | 33892256 | Corchorifatty acid D,3TBDMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3634.1 | Semi standard non polar | 33892256 | Corchorifatty acid D,3TBDMS,isomer #1 | CCC(/C=C/C=C/C=C/C(=CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3244.4 | 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 - Corchorifatty acid D GC-MS (Non-derivatized) - 70eV, Positive | splash10-0007-7890000000-1ffc91591c32ec9f61de | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Corchorifatty acid D GC-MS (2 TMS) - 70eV, Positive | splash10-0079-9533200000-a16fe079de997f3ecac6 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Corchorifatty acid D 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 - Corchorifatty acid D 10V, Positive-QTOF | splash10-0596-0192000000-09d48b0e753b806396e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 20V, Positive-QTOF | splash10-00ed-1690000000-a87c3fd985908ae437b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 40V, Positive-QTOF | splash10-0fs6-9440000000-180f2d22c6dae40d22f5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 10V, Negative-QTOF | splash10-0a4i-0249000000-c076112f576603f444d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 20V, Negative-QTOF | splash10-0a4r-2985000000-34fb80c150cd1641a869 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 40V, Negative-QTOF | splash10-0a4i-9610000000-f023ba98f26435d8fdc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 10V, Negative-QTOF | splash10-0a4i-0029000000-756237836e02647f2522 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 20V, Negative-QTOF | splash10-052r-1293000000-b1280e46a66102afc06c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 40V, Negative-QTOF | splash10-0ab9-4930000000-a79334d7a82763fe523c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 10V, Positive-QTOF | splash10-0596-0292000000-0b986ebb1275bc71edc9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 20V, Positive-QTOF | splash10-00di-1970000000-ff68f2520b1024a35e1f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid D 40V, Positive-QTOF | splash10-0a6r-9600000000-88ea01463abedf51756e | 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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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 | FDB011260 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8037127 |
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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 | 9861431 |
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PDB ID | Not Available |
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ChEBI ID | 168782 |
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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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