Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2017-02-24 01:29:39 UTC |
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Update Date | 2023-02-21 17:30:41 UTC |
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HMDB ID | HMDB0062194 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-dimethyl-trans-2-heptenoyl-CoA |
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Description | 1830-54-2 belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. 1830-54-2 is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3 |
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Synonyms | Value | Source |
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Dimethyl 1,3-acetonedicarboxylate | MeSH | Dimethyl 3-oxopentanedioate | MeSH | 1,5-Dimethyl 3-oxopentanedioic acid | Generator |
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Chemical Formula | C7H10O5 |
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Average Molecular Weight | 174.152 |
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Monoisotopic Molecular Weight | 174.052823422 |
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IUPAC Name | 1,5-dimethyl 3-oxopentanedioate |
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Traditional Name | 1,5-dimethyl 3-oxopentanedioate |
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CAS Registry Number | Not Available |
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SMILES | COC(=O)CC(=O)CC(=O)OC |
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InChI Identifier | InChI=1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3 |
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InChI Key | RNJOKCPFLQMDEC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Beta-keto acids and derivatives |
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Direct Parent | Beta-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-keto acid
- Fatty acid ester
- Fatty acid methyl ester
- Dicarboxylic acid or derivatives
- Fatty acyl
- 1,3-dicarbonyl compound
- Methyl ester
- Carboxylic acid ester
- Ketone
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Organic oxygen compound
- 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 | Not Available |
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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 | 36.1 g/l | ALOGPS | LogP | -0.20 | ALOGPS |
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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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2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C | 1405.2 | Semi standard non polar | 33892256 | 2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C | 1402.4 | Standard non polar | 33892256 | 2,6-dimethyl-trans-2-heptenoyl-CoA,1TMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C | 1942.3 | Standard polar | 33892256 | 2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C | 1633.4 | Semi standard non polar | 33892256 | 2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C | 1608.7 | Standard non polar | 33892256 | 2,6-dimethyl-trans-2-heptenoyl-CoA,1TBDMS,isomer #1 | COC(=O)C=C(CC(=O)OC)O[Si](C)(C)C(C)(C)C | 2069.1 | Standard 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 - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-4900000000-94b4ce3f516184a50b4b | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 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 - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOF | splash10-004l-0900000000-b1142b4d27a2e654bf68 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOF | splash10-004i-1900000000-e43ef772d5ae52666d8a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOF | splash10-004l-8900000000-af6b817616fa0efa0825 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOF | splash10-00di-1900000000-a5f08ea0a027bd5cb31a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOF | splash10-00di-9800000000-f9d5e52b4feafa50e0fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOF | splash10-006x-9300000000-014294784b637537d7dc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Positive-QTOF | splash10-0006-9600000000-8a1ccbcf1663f3ec79bc | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Positive-QTOF | splash10-006x-9100000000-79d3d7597230ed09cf6f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Positive-QTOF | splash10-0006-9000000000-a3784773151baaf10663 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 10V, Negative-QTOF | splash10-00di-8900000000-fa8aea56e508768b8d67 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 20V, Negative-QTOF | splash10-00rx-9300000000-4552abf9150c1012c76f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-dimethyl-trans-2-heptenoyl-CoA 40V, Negative-QTOF | splash10-05tf-9000000000-03c980fc9b8186147042 | 2021-09-23 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | 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]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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