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 17:35:24 UTC |
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Update Date | 2023-02-21 17:19:30 UTC |
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HMDB ID | HMDB0030197 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid |
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Description | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid, also known as 2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetate, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Based on a literature review very few articles have been published on (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid. |
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Structure | CC\C=C\CC1=C(CC(O)=O)CCC1=O InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15)/b4-3+ |
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Synonyms | Value | Source |
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(Z)-3-oxo-2-(2-Pentenyl)-1-cyclopenteneacetate | Generator | 2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetate | HMDB |
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Chemical Formula | C12H16O3 |
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Average Molecular Weight | 208.2536 |
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Monoisotopic Molecular Weight | 208.109944378 |
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IUPAC Name | 2-{3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetic acid |
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Traditional Name | {3-oxo-2-[(2E)-pent-2-en-1-yl]cyclopent-1-en-1-yl}acetic acid |
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CAS Registry Number | 120282-76-0 |
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SMILES | CC\C=C\CC1=C(CC(O)=O)CCC1=O |
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InChI Identifier | InChI=1S/C12H16O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4H,2,5-8H2,1H3,(H,14,15)/b4-3+ |
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InChI Key | QAAHGFINENUHAR-ONEGZZNKSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic ketone
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- 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 | 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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(Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,1TMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C)CCC1=O | 1858.5 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,1TMS,isomer #2 | CC/C=C/CC1=C(CC(=O)O)CC=C1O[Si](C)(C)C | 1948.9 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,2TMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C)CC=C1O[Si](C)(C)C | 1947.8 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,2TMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C)CC=C1O[Si](C)(C)C | 1946.2 | Standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,1TBDMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C(C)(C)C)CCC1=O | 2104.4 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,1TBDMS,isomer #2 | CC/C=C/CC1=C(CC(=O)O)CC=C1O[Si](C)(C)C(C)(C)C | 2198.3 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,2TBDMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C | 2396.6 | Semi standard non polar | 33892256 | (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid,2TBDMS,isomer #1 | CC/C=C/CC1=C(CC(=O)O[Si](C)(C)C(C)(C)C)CC=C1O[Si](C)(C)C(C)(C)C | 2256.5 | 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 - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-06rx-4900000000-e1f19fc601f253d435a6 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00y3-6390000000-d5776196040ab583d9a7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic 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 - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 10V, Positive-QTOF | splash10-0a4l-1940000000-7e0f6552c86edba69fd1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 20V, Positive-QTOF | splash10-08fs-5900000000-2e8a3395963e1da39a50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 40V, Positive-QTOF | splash10-1003-9200000000-7f82e8aab0f8ed530640 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 10V, Negative-QTOF | splash10-0bt9-0690000000-172eed6b333e1a0a7534 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 20V, Negative-QTOF | splash10-0bt9-2950000000-b4e55435a8f4fad21dca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 40V, Negative-QTOF | splash10-0a4l-9300000000-59da33e05dd658f57d9c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 10V, Positive-QTOF | splash10-0595-3920000000-31a48ac3142d4afce718 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 20V, Positive-QTOF | splash10-0595-6900000000-4b6c20936a8219e772a1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 40V, Positive-QTOF | splash10-052f-9300000000-798b381973067e2b4f40 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 10V, Negative-QTOF | splash10-0a4i-9010000000-c2f8354480dad812f0b6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 20V, Negative-QTOF | splash10-0a4i-9000000000-ce877f2bf675460adb72 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (Z)-3-Oxo-2-(2-pentenyl)-1-cyclopenteneacetic acid 40V, Negative-QTOF | splash10-0006-9000000000-3ef212043751a87318f7 | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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