Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:31:16 UTC |
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Update Date | 2023-02-21 17:18:50 UTC |
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HMDB ID | HMDB0029582 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl sorbate |
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Description | Methyl sorbate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Methyl sorbate. |
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Structure | InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+ |
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Synonyms | Value | Source |
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Methyl sorbic acid | Generator | (e,e)-2,4-Hexadienoic acid methyl ester | HMDB | (e,e)-Methyl 2,4-hexadienoate | HMDB | (e,e)-Methyl sorbate | HMDB | 2,4-Hexadienoic acid, methyl ester | HMDB | 2,4-Hexadienoic acid, methyl ester (9ci) | HMDB | 2-trans,4-trans-Methyl sorbate | HMDB | 2-trans-4-trans-Methyl sorbate | HMDB | FEMA 3714 | HMDB | Methyl (2E,4E)-2,4-hexadienoate | HMDB | Methyl (2E,4E)-hexadienoate | HMDB | Methyl (e,e)-2,4-hexadienoate | HMDB | Methyl (e,e)-hexa-2,4-dienoate | HMDB | Methyl (e,e)-sorbate | HMDB | Methyl 2,4-hexadienoate | HMDB | Methyl ester(2E,4E)-2,4-hexadienoic acid | HMDB | Methyl ester(e,e)-2,4-hexadienoic acid | HMDB | Methyl ester(e,e)-sorbic acid | HMDB | Methyl hexa-2,4-dienoate | HMDB | Methyl trans,trans-sorbate | HMDB | Sorbic acid, methyl ester | HMDB |
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Chemical Formula | C7H10O2 |
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Average Molecular Weight | 126.1531 |
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Monoisotopic Molecular Weight | 126.068079564 |
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IUPAC Name | methyl (2E,4E)-hexa-2,4-dienoate |
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Traditional Name | methyl (2E,4E)-hexa-2,4-dienoate |
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CAS Registry Number | 689-89-4 |
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SMILES | COC(=O)\C=C\C=C\C |
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InChI Identifier | InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+ |
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InChI Key | KWKVAGQCDSHWFK-VNKDHWASSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty 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 | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Alpha,beta-unsaturated carboxylic ester
- Enoate ester
- Methyl ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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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 | Liquid |
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Experimental Molecular Properties | |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-02t9-9600000000-644e86a7cf81a828f04e | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-0401-8900000000-29d57d8fbbe1a767d341 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate CI-B (Non-derivatized) | splash10-004i-1900000000-eb1a9dd3ee8621c4933a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-014i-9100000000-6c402f3f828ad7813f02 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-02t9-9600000000-644e86a7cf81a828f04e | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-0401-8900000000-29d57d8fbbe1a767d341 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate CI-B (Non-derivatized) | splash10-004i-1900000000-eb1a9dd3ee8621c4933a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Methyl sorbate EI-B (Non-derivatized) | splash10-014i-9100000000-6c402f3f828ad7813f02 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl sorbate GC-MS (Non-derivatized) - 70eV, Positive | splash10-016r-9100000000-db21d9e5fa3e5ab98e97 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl sorbate 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 - Methyl sorbate 10V, Positive-QTOF | splash10-004j-9600000000-5743d3c0155f1c9b0ea9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 20V, Positive-QTOF | splash10-0ufr-9200000000-0a4af525ad1fe34c0026 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 40V, Positive-QTOF | splash10-0udi-9000000000-6711e1dd39204ef88bc9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 10V, Negative-QTOF | splash10-004i-5900000000-ec9a2cb10acf1084d611 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 20V, Negative-QTOF | splash10-004l-9600000000-546dc27b7df4b506a06f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 40V, Negative-QTOF | splash10-0006-9000000000-4d6f80d79ef5b93b00a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 10V, Negative-QTOF | splash10-0006-9000000000-08485aaf085c13d5129a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 20V, Negative-QTOF | splash10-004l-9000000000-7643075051c69ab19407 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 40V, Negative-QTOF | splash10-03xr-9000000000-e9908d8a358867139b55 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 10V, Positive-QTOF | splash10-014i-9000000000-860e38eee22406024c2c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 20V, Positive-QTOF | splash10-014i-9000000000-73af235443806c415e3b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl sorbate 40V, Positive-QTOF | splash10-014i-9000000000-b8281b4aa57903036d9f | 2021-09-25 | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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