| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:30:50 UTC |
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| Update date | 2017-01-19 02:36:25 UTC |
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| FoodComEx ID | PC000469 |
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| FoodDB Record | FDB022224 |
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| Chemical Information |
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| Name | Methylglutaric acid |
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| Description | Methylglutaric acid is a leucine metabolite. A large amount of methylglutaric acid is identified in urine of patients with deficiency of 3-methylglutaconyl coenzyme A hydratase (PMID 6181239). [HMDB] |
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| CAS Number | 626-51-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-methyl-Glutarate | hmdb | | 3-methyl-Glutaric acid | hmdb | | 3-Methylglutarate | hmdb | | 3-Methylglutaric acid | hmdb | | 3-Methylpentanedioate | hmdb | | 3-Methylpentanedioic acid | hmdb | | b-methyl-Glutaric acid | hmdb | | b-Methylglutarate | hmdb | | b-Methylglutaric acid | hmdb | | beta-methyl-Glutaric acid | hmdb | | beta-Methylglutarate | hmdb | | beta-Methylglutaric acid | hmdb | | Methylglutarate | hmdb | | β-methylglutarate | Generator | | β-methylglutaric acid | Generator |
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| Chemical Formula | C6H10O4 |
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| IUPAC name | 3-methylpentanedioic acid |
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| InChI Identifier | InChI=1S/C6H10O4/c1-4(2-5(7)8)3-6(9)10/h4H,2-3H2,1H3,(H,7,8)(H,9,10) |
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| InChI Key | XJMMNTGIMDZPMU-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(CC(O)=O)CC(O)=O |
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| Average Molecular Weight | 146.1412 |
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| Monoisotopic Molecular Weight | 146.057908808 |
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| Chemical Taxonomy |
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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
- 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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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 1 g |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | 8075AJ |
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| MetaSci | HMDB0000752 |
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| Sigma-Aldrich | HMDB0000752 |
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