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 17:47:43 UTC |
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Update Date | 2022-03-07 02:53:14 UTC |
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HMDB ID | HMDB0032090 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 12-Oxo-2,3-dinor-10,15-phytodienoic acid |
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Description | 12-Oxo-2,3-dinor-10,15-phytodienoic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Based on a literature review a small amount of articles have been published on 12-Oxo-2,3-dinor-10,15-phytodienoic acid. |
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Structure | CC\C=C\CC1C(CCCCCC(O)=O)C=CC1=O InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3+ |
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Synonyms | Value | Source |
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12-oxo-2,3-Dinor-10,15-phytodienoate | Generator | 4-oxo-5-(2-Pentenyl)-(Z)-2-cyclopentene-1-hexanoic acid | HMDB | 4-oxo-5-(2-Pentenyl)-2-cyclopentene-1-hexanoic acid | HMDB | 4-oxo-5-[(2Z)-2-Pentenyl]-2-cyclopentene-1-hexanoic acid | HMDB | Dinor-oxo-phytodienoic acid | HMDB | 6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoate | Generator |
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Chemical Formula | C16H24O3 |
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Average Molecular Weight | 264.36 |
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Monoisotopic Molecular Weight | 264.172544634 |
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IUPAC Name | 6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid |
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Traditional Name | 6-{4-oxo-5-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl}hexanoic acid |
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CAS Registry Number | 197247-23-7 |
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SMILES | CC\C=C\CC1C(CCCCCC(O)=O)C=CC1=O |
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InChI Identifier | InChI=1S/C16H24O3/c1-2-3-5-9-14-13(11-12-15(14)17)8-6-4-7-10-16(18)19/h3,5,11-14H,2,4,6-10H2,1H3,(H,18,19)/b5-3+ |
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InChI Key | SZVNKXCDJUBPQO-HWKANZROSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. |
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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 | Eicosanoids |
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Direct Parent | Prostaglandins and related compounds |
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Alternative Parents | |
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Substituents | - Prostaglandin skeleton
- Medium-chain fatty acid
- Cyclic ketone
- Ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | 6.85 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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12-Oxo-2,3-dinor-10,15-phytodienoic acid,1TMS,isomer #1 | CC/C=C/CC1C(=O)C=CC1CCCCCC(=O)O[Si](C)(C)C | 2279.5 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,1TMS,isomer #2 | CC/C=C/CC1=C(O[Si](C)(C)C)C=CC1CCCCCC(=O)O | 2396.8 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,2TMS,isomer #1 | CC/C=C/CC1=C(O[Si](C)(C)C)C=CC1CCCCCC(=O)O[Si](C)(C)C | 2364.6 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,2TMS,isomer #1 | CC/C=C/CC1=C(O[Si](C)(C)C)C=CC1CCCCCC(=O)O[Si](C)(C)C | 2271.6 | Standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,1TBDMS,isomer #1 | CC/C=C/CC1C(=O)C=CC1CCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2519.5 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,1TBDMS,isomer #2 | CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=CC1CCCCCC(=O)O | 2610.4 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,2TBDMS,isomer #1 | CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=CC1CCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2831.6 | Semi standard non polar | 33892256 | 12-Oxo-2,3-dinor-10,15-phytodienoic acid,2TBDMS,isomer #1 | CC/C=C/CC1=C(O[Si](C)(C)C(C)(C)C)C=CC1CCCCCC(=O)O[Si](C)(C)C(C)(C)C | 2651.3 | 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 - 12-Oxo-2,3-dinor-10,15-phytodienoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-5940000000-8f309048b6f9800cb649 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9731000000-f16bf3031a068326ea1b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic 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 - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 10V, Positive-QTOF | splash10-014j-0190000000-845b5a455498519cb6a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 20V, Positive-QTOF | splash10-067i-9660000000-9bc52b1b3b070c39c141 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 40V, Positive-QTOF | splash10-0kec-9100000000-69dbb7017e42fc386880 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 10V, Negative-QTOF | splash10-03di-0090000000-795ac6db295bb3c8e6f7 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 20V, Negative-QTOF | splash10-03xr-1090000000-83b87a020b40e432483c | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 40V, Negative-QTOF | splash10-0a4i-9420000000-8691ab8ebb8f5986903e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 10V, Positive-QTOF | splash10-016s-1490000000-ddf9bb74ee329a1842b0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 20V, Positive-QTOF | splash10-0a4m-9820000000-fc1793cdc565b7b4dcc0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 40V, Positive-QTOF | splash10-0a6u-9500000000-279955a28231f90eac68 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 10V, Negative-QTOF | splash10-03di-0190000000-3dc2473ba021c6097bce | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 20V, Negative-QTOF | splash10-0401-0390000000-c8bbde42730f802e222f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 12-Oxo-2,3-dinor-10,15-phytodienoic acid 40V, Negative-QTOF | splash10-006t-5910000000-ab6e9750043aa7530c70 | 2021-09-22 | Wishart Lab | View Spectrum |
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