Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:56:51 UTC |
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Update Date | 2023-02-21 17:29:55 UTC |
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HMDB ID | HMDB0060368 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Chloro-2-methyldienelactone |
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Description | 3-Chloro-2-methyldienelactone belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br). 3-Chloro-2-methyldienelactone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC1=C(Cl)\C(OC1=O)=C\C(O)=O InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/b4-2- |
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Synonyms | Value | Source |
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2-[(2Z)-3-Chloro-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]acetate | Generator |
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Chemical Formula | C7H5ClO4 |
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Average Molecular Weight | 188.565 |
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Monoisotopic Molecular Weight | 187.987636355 |
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IUPAC Name | 2-[(2Z)-3-chloro-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]acetic acid |
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Traditional Name | [(2Z)-3-chloro-4-methyl-5-oxofuran-2-ylidene]acetic acid |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(Cl)\C(OC1=O)=C\C(O)=O |
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InChI Identifier | InChI=1S/C7H5ClO4/c1-3-6(8)4(2-5(9)10)12-7(3)11/h2H,1H3,(H,9,10)/b4-2- |
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InChI Key | OYEYSZZDZDSDCR-RQOWECAXSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as halogenated fatty acids. These are fatty acids with a chain that carries a halogen atom (Cl,F,I,Br). |
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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 acids and conjugates |
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Direct Parent | Halogenated fatty acids |
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Alternative Parents | |
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Substituents | - Halogenated fatty acid
- 2-furanone
- Dicarboxylic acid or derivatives
- Dihydrofuran
- Enol ester
- Vinylogous halide
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Carboxylic acid ester
- Lactone
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Chloroalkene
- Haloalkene
- Organoheterocyclic compound
- Vinyl chloride
- Vinyl halide
- Organic oxide
- Organic oxygen compound
- Organohalogen compound
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | |
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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 | 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 IndicesUnderivatizedDerivatized |
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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 - 3-Chloro-2-methyldienelactone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00b9-9300000000-c56f663dc97fbf7b23d4 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Chloro-2-methyldienelactone GC-MS (1 TMS) - 70eV, Positive | splash10-00b9-9210000000-1e1308d70ec5ed6b8b3e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Chloro-2-methyldienelactone 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 - 3-Chloro-2-methyldienelactone 10V, Positive-QTOF | splash10-00di-0900000000-386650005cde9de0fb58 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 20V, Positive-QTOF | splash10-00dl-0900000000-568e59ba2cdfa2e8aee9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 40V, Positive-QTOF | splash10-05fu-9500000000-3b306362272b8169b2a1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 10V, Negative-QTOF | splash10-000i-0900000000-ec16251265fd4430d44f | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 20V, Negative-QTOF | splash10-0006-1900000000-f6f9f654f2dd8bbd4107 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 40V, Negative-QTOF | splash10-014l-4900000000-0f2784bd9df3eae0fb22 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 10V, Positive-QTOF | splash10-0079-0900000000-e544480efe16ddb16583 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 20V, Positive-QTOF | splash10-0fki-3900000000-9c52988a69ce0c4b0f91 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 40V, Positive-QTOF | splash10-00kf-9100000000-b174e30b0bb630e8a13b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 10V, Negative-QTOF | splash10-0006-0900000000-13a59f6e33268d8552fb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 20V, Negative-QTOF | splash10-0006-0900000000-deb326d52039c1fee17f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Chloro-2-methyldienelactone 40V, Negative-QTOF | splash10-0002-9200000000-fa528d37c181795e6eb4 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 MHz, D2O, predicted) | 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]-) | 2023-02-04 | FELIX lab | View Spectrum | 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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