| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:08:21 UTC |
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| Update date | 2018-05-29 01:52:44 UTC |
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| Primary ID | FDB022090 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methylglutaconic acid |
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| Description | 3-Methylglutaconic acid is an intermediate (as the CoA thioester) in the leucine degradative pathway as well as the mevalonate shunt, a pathway that links isoprenoid metabolism with mitochondrial acetyl-CoA metabolism. (PMID: 7603789)
3-methylglutaconyl-CoA hydratase is involved in the metabolism process of 3-methylglutaconic acid. 3-Methylglutaconic acid accumulates in patients with a deficiency of this enzyme and a large amount of 3-methylglutaconic acid appear in urine. [HMDB] |
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| CAS Number | 5746-90-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Methylglutaconate | Generator | | b-Methylglutaconate | HMDB | | b-Methylglutaconic acid | HMDB | | beta-Methylglutaconate | HMDB | | beta-Methylglutaconic acid | HMDB | | Β-methylglutaconic acid | HMDB | | 3-Methyl-2-pentenedioic acid | HMDB | | 3E-Methylglutaconate | HMDB | | 3-Methylglutaconic acid | HMDB, MeSH |
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| Predicted Properties | |
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| Chemical Formula | C6H8O4 |
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| IUPAC name | (2E)-3-methylpent-2-enedioic acid |
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| InChI Identifier | InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h2H,3H2,1H3,(H,7,8)(H,9,10)/b4-2+ |
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| InChI Key | WKRBKYFIJPGYQC-DUXPYHPUSA-N |
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| Isomeric SMILES | C\C(CC(O)=O)=C/C(O)=O |
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| Average Molecular Weight | 144.1253 |
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| Monoisotopic Molecular Weight | 144.042258744 |
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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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| Physiological effect | Health effect: |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Indirect biological role: Industrial application: Biological role: |
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| Physico-Chemical Properties |
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| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
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| Physical state | Solid | |
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| Physical Description | Not Available | |
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| Mass Composition | Not Available | |
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| Melting Point | Not Available | |
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| Boiling Point | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Experimental logP | Not Available | |
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| Experimental pKa | Not Available | |
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| Isoelectric point | Not Available | |
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| Charge | Not Available | |
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| Optical Rotation | Not Available | |
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| Spectroscopic UV Data | Not Available | |
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| Density | Not Available | |
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| Refractive Index | Not Available | |
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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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| Predicted GC-MS | 3-Methylglutaconic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0015-9200000000-ff306cede85d252e0d4c | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9340000000-0b493822a103307b8f66 | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Methylglutaconic acid, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | 3-Methylglutaconic 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 - 40V, Negative | splash10-000f-9000000000-fa6952af79fc3b2759fe | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0a4j-9000000000-3a5a017393a0592a65ff | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 40V, Negative | splash10-000f-9000000000-14ef6163925508d3f666 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-ada755597943f74819c4 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-70f10348ac9e84418765 | 2021-09-20 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9000000000-5a9ee69bdb3960321fa6 | 2021-09-20 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-2900000000-b6862aeffb1aa9fae1d0 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9300000000-7ab01dfb0b86abdac817 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-3692ceff17a888ae8836 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-5900000000-dc4d4a80a164f3fd1fea | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0007-8900000000-7ece848c8011e4a20200 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a7l-9300000000-8b54483c15a17429b9f8 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9200000000-70569e6181007374644c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000t-9000000000-9426c88487da5c337c1b | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000x-9000000000-60467181d27d878d6aca | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-9400000000-79724b8b1198fb442949 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001j-9000000000-4f399595435fe16b3880 | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001c-9000000000-1ee161ce72a30f1b0814 | 2021-09-24 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 1267861 |
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| ChEMBL ID | CHEMBL1401952 |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 1551553 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB00522 |
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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 | Not Available |
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| KNApSAcK ID | Not Available |
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| HET ID | Not Available |
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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 | 3-Methylglutaconic 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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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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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 | Not Available |
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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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