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 17:51:04 UTC |
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Update Date | 2022-03-07 02:53:25 UTC |
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HMDB ID | HMDB0032664 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Corchorifatty acid A |
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Description | Corchorifatty acid A 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 A. |
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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/h6-8,10,12,14,17,20H,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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(10E,12E,14E)-9-Hydroxy-16-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)-9-hydroxy-16-oxooctadeca-10,12,14-trienoic acid |
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Traditional Name | (10E,12E,14E)-9-hydroxy-16-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/h6-8,10,12,14,17,20H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+ |
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InChI Key | FCCFXOHVERVHQR-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
- Keto fatty acid
- Fatty acid
- Unsaturated fatty acid
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Secondary alcohol
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen 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 | |
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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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Corchorifatty acid A,1TMS,isomer #1 | CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C | 2823.6 | Semi standard non polar | 33892256 | Corchorifatty acid A,1TMS,isomer #2 | CCC(=O)/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C | 2775.8 | Semi standard non polar | 33892256 | Corchorifatty acid A,1TMS,isomer #3 | CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C | 2946.1 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TMS,isomer #1 | CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2802.9 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TMS,isomer #2 | CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C | 2962.5 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TMS,isomer #3 | CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C | 2916.7 | Semi standard non polar | 33892256 | Corchorifatty acid A,3TMS,isomer #1 | CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2906.2 | Semi standard non polar | 33892256 | Corchorifatty acid A,3TMS,isomer #1 | CC=C(/C=C/C=C/C=C/C(CCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C | 2745.5 | Standard non polar | 33892256 | Corchorifatty acid A,1TBDMS,isomer #1 | CCC(=O)/C=C/C=C/C=C/C(CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3063.7 | Semi standard non polar | 33892256 | Corchorifatty acid A,1TBDMS,isomer #2 | CCC(=O)/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O[Si](C)(C)C(C)(C)C | 3013.6 | Semi standard non polar | 33892256 | Corchorifatty acid A,1TBDMS,isomer #3 | CC=C(/C=C/C=C/C=C/C(O)CCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C | 3177.5 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TBDMS,isomer #1 | 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 | 3304.3 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TBDMS,isomer #2 | CC=C(/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 | 3435.9 | Semi standard non polar | 33892256 | Corchorifatty acid A,2TBDMS,isomer #3 | CC=C(/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 | 3405.8 | Semi standard non polar | 33892256 | Corchorifatty acid A,3TBDMS,isomer #1 | CC=C(/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 | 3656.5 | Semi standard non polar | 33892256 | Corchorifatty acid A,3TBDMS,isomer #1 | CC=C(/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 | 3333.3 | 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 - Corchorifatty acid A GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-3950000000-54407b57dc7154d1e55a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Corchorifatty acid A GC-MS (2 TMS) - 70eV, Positive | splash10-009i-9445400000-ac237e9095a7fccc0163 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Corchorifatty acid A 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 A 10V, Positive-QTOF | splash10-0596-0092000000-5b0e3534d2b6f844d499 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Positive-QTOF | splash10-05fu-2390000000-9ddaf57e2207824d4f72 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Positive-QTOF | splash10-0uym-9240000000-ef791194db28c7155ebf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Negative-QTOF | splash10-0a4i-1059000000-f5c754681f3bb127063f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Negative-QTOF | splash10-0a4i-2193000000-90d993f030bf43e2c255 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Negative-QTOF | splash10-0a4i-9330000000-0e65ceb328b2a121bb23 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Negative-QTOF | splash10-0a4i-0029000000-716620ad958d0ec01724 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Negative-QTOF | splash10-0a4r-3193000000-5292f8769e10b5c2d792 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Negative-QTOF | splash10-0a4i-9860000000-018a172c0ac98fa64e40 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 10V, Positive-QTOF | splash10-0006-0291000000-d4bf848ead7bb0243b8b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 20V, Positive-QTOF | splash10-00di-2970000000-90da18ba96701df7d367 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Corchorifatty acid A 40V, Positive-QTOF | splash10-0ar0-9400000000-2cdebb455e6373988bbc | 2021-09-24 | Wishart Lab | View Spectrum |
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