Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 00:50:57 UTC |
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Update Date | 2022-03-07 02:56:11 UTC |
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HMDB ID | HMDB0039403 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate |
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Description | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate. |
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Structure | CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+ |
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Synonyms | Value | Source |
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2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetic acid | Generator | (5E,12Z)-2-Hydroxy-4-oxohenicosa-5,12-dien-1-yl acetic acid | HMDB |
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Chemical Formula | C23H40O4 |
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Average Molecular Weight | 380.5613 |
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Monoisotopic Molecular Weight | 380.292659768 |
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IUPAC Name | (5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate |
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Traditional Name | (5E,12Z)-2-hydroxy-4-oxohenicosa-5,12-dien-1-yl acetate |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCCC\C=C/CCCCC\C=C\C(=O)CC(O)COC(C)=O |
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InChI Identifier | InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h10-11,17-18,23,26H,3-9,12-16,19-20H2,1-2H3/b11-10-,18-17+ |
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InChI Key | RCVPNKIEBGIOFR-APUJEFNWSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 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 alcohols |
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Direct Parent | Long-chain fatty alcohols |
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Alternative Parents | |
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Substituents | - Long chain fatty alcohol
- Fatty alcohol ester
- B'-hydroxy-alpha,beta-unsaturated-ketone
- Beta-hydroxy ketone
- Acryloyl-group
- Enone
- Alpha,beta-unsaturated ketone
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organic oxide
- 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 | |
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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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2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,1TMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=O)CC(COC(C)=O)O[Si](C)(C)C | 2843.3 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,1TMS,isomer #2 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(O)COC(C)=O)O[Si](C)(C)C | 2983.2 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,2TMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C | 3003.9 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,2TMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(COC(C)=O)O[Si](C)(C)C)O[Si](C)(C)C | 2846.4 | Standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,1TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=O)CC(COC(C)=O)O[Si](C)(C)C(C)(C)C | 3091.6 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,1TBDMS,isomer #2 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(O)COC(C)=O)O[Si](C)(C)C(C)(C)C | 3223.0 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,2TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3479.6 | Semi standard non polar | 33892256 | 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate,2TBDMS,isomer #1 | CCCCCCCC/C=C\CCCCC/C=C/C(=CC(COC(C)=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 3189.8 | 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 - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-01vo-9555000000-5acfd0ddec55c577f48f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate GC-MS (1 TMS) - 70eV, Positive | splash10-002f-9222000000-f0f5fb1c4610e37791ab | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 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 - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 10V, Positive-QTOF | splash10-03e9-1029000000-c32a0e6d54e243d27e9c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 20V, Positive-QTOF | splash10-0w90-2389000000-e67de976acf181197c3c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 40V, Positive-QTOF | splash10-01ox-7491000000-57a0a2d519cda31b2f04 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 10V, Negative-QTOF | splash10-056r-9137000000-0de3d0020e21ea1bf120 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 20V, Negative-QTOF | splash10-0a4i-9122000000-41b046e84c8654a1b7ba | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 40V, Negative-QTOF | splash10-0a4i-9010000000-1070d2025e8a88e28b1a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 10V, Positive-QTOF | splash10-01q9-1129000000-df8ce7625d83c8e9411c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 20V, Positive-QTOF | splash10-0ha3-6629000000-cb53f72ce6810fbea0e9 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 40V, Positive-QTOF | splash10-052e-9400000000-675b97b5bb802afdf8f3 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 10V, Negative-QTOF | splash10-0a6r-3109000000-129d8f3fdf20cf40c754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 20V, Negative-QTOF | splash10-0a4i-9016000000-49f0ed14ea16e009de28 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hydroxy-4-oxo-5,12-heneicosadien-1-yl acetate 40V, Negative-QTOF | splash10-0a4i-9121000000-40554f0aef2c0c853c32 | 2021-09-24 | Wishart Lab | View Spectrum |
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