Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:10:28 UTC |
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Update date | 2015-10-09 22:33:03 UTC |
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Primary ID | FDB022221 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Mesaconic acid |
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Description | Mesaconic acid, also known as 2-methylfumarate or citronic acid, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Based on a literature review a small amount of articles have been published on Mesaconic acid. |
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CAS Number | 498-24-8 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H6O4 |
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IUPAC name | (2E)-2-methylbut-2-enedioic acid |
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InChI Identifier | InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+ |
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InChI Key | HNEGQIOMVPPMNR-NSCUHMNNSA-N |
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Isomeric SMILES | C\C(=C/C(O)=O)C(O)=O |
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Average Molecular Weight | 130.0987 |
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Monoisotopic Molecular Weight | 130.02660868 |
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Classification |
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Description | Belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. |
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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 | Methyl-branched fatty acids |
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Alternative Parents | |
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Substituents | - Methyl-branched fatty acid
- Unsaturated fatty acid
- Dicarboxylic acid or derivatives
- Carboxylic acid
- 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 | |
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Ontology |
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Ontology | No ontology term |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | Citraconic acid, 2 TMS, GC-MS Spectrum | splash10-0002-1910000000-7b5cb889d8459c0edd01 | Spectrum | GC-MS | Citraconic acid, 2 TMS, GC-MS Spectrum | splash10-00di-9500000000-b21cd4d2b489173d2933 | Spectrum | GC-MS | Citraconic acid, 2 TMS, GC-MS Spectrum | splash10-053r-2940000000-4329a46b213ac4abcca9 | Spectrum | GC-MS | Citraconic acid, non-derivatized, GC-MS Spectrum | splash10-0002-1910000000-7b5cb889d8459c0edd01 | Spectrum | GC-MS | Citraconic acid, non-derivatized, GC-MS Spectrum | splash10-00di-9500000000-b21cd4d2b489173d2933 | Spectrum | GC-MS | Citraconic acid, non-derivatized, GC-MS Spectrum | splash10-053r-2940000000-4329a46b213ac4abcca9 | Spectrum | Predicted GC-MS | Citraconic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01q3-9200000000-99f5b89fc0026d764b2b | Spectrum | Predicted GC-MS | Citraconic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05g3-9540000000-ba938fe63ed9356955c6 | Spectrum | Predicted GC-MS | Citraconic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Citraconic acid, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-000j-9400000000-e10edb30d7748a7adb05 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-00m0-9000000000-6ef60fd2abfbb5741bca | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-0159-9000000000-e14ffb74e5a8298232a3 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , Negative | splash10-000i-9100000000-8749d95b95760456aeed | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - LC-ESI-QTOF , negative | splash10-000i-9100000000-8749d95b95760456aeed | 2017-09-14 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-5900000000-48835a534a81752d3085 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9100000000-dcbf0f65cbb6f9b6b578 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000i-9000000000-632723c704c4db90a4b6 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004r-5900000000-4b2260c72d18030ec912 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-9500000000-1fd59395c864782b12b9 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014u-9000000000-b6d65140f365dabf3b3a | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01p9-9400000000-ebf4634a042628bb8a44 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ko-9000000000-e04449c635203c9d3da0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-1b2c407328e3780e996e | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-ec20127c74818b1f634d | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-8867d7b163c801abd185 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-55fcd5974652df621054 | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 10289044 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C01732 |
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Pubchem Compound ID | 638129 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16600 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB00749 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | 38272 |
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KNApSAcK ID | Not Available |
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HET ID | MEZ |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Mesaconic acid |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Not Available |
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Files |
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MSDS | show |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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