| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:27 UTC |
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| Update date | 2017-01-19 02:36:29 UTC |
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| FoodComEx ID | PC000596 |
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| FoodDB Record | FDB022784 |
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| Chemical Information |
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| Name | 2-Hydroxy-2-methylbutyric acid |
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| Description | 2-Hydroxy-2-methylbutyric acid is an unusual metabolite found in the urine of patients with 2-hydroxyglutaric aciduria and maple syrup urine disease. 2-Hydroxy-2-methylbutyric acid is also a secondary metabolite found in human urine after exposure to the gasoline additive tert-amyl-Me-ether (TAME). (PMID 11504147, 10828258, 9260660, 11482739) [HMDB] |
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| CAS Number | 3739-30-8 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (+/-)-2-Hydroxy-2-methylbutanoate | hmdb | | (+/-)-2-Hydroxy-2-methylbutanoic acid | hmdb | | (+/-)-2-Hydroxy-2-methylbutyric acid | hmdb | | (+/-)-a-Hydroxy-a-methylbutyric acid | hmdb | | (+/-)-alpha-Hydroxy-alpha-methylbutyric acid | hmdb | | 2-Hydroxy-2-Methyl Butyrate | hmdb | | 2-Hydroxy-2-Methyl Butyric acid | hmdb | | 2-hydroxy-2-methyl-butanoate | hmdb | | 2-hydroxy-2-methyl-Butanoic acid | hmdb | | 2-hydroxy-2-methyl-butyrate | hmdb | | 2-hydroxy-2-methyl-Butyric acid | hmdb | | 2-Hydroxy-2-methyl-n-butyrate | hmdb | | 2-Hydroxy-2-methyl-n-butyric acid | hmdb | | 2-Hydroxy-2-methylbutanoate | hmdb | | 2-Hydroxy-2-methylbutanoic acid | hmdb | | 2-Hydroxy-2-methylbutyrate | hmdb | | 2-Hydroxy-2-methylbutyric acid | hmdb | | 2-Methyl-2-hydroxybutyric acid | hmdb | | a-hydroxy-a-methyl-Butyric acid | hmdb | | a-Hydroxy-a-methylbutyric acid | hmdb | | alpha-hydroxy-alpha-methyl-Butyric acid | hmdb | | alpha-Hydroxy-alpha-methylbutyric acid | hmdb |
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| Chemical Formula | C5H10O3 |
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| IUPAC name | 2-hydroxy-2-methylbutanoic acid |
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| InChI Identifier | InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
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| InChI Key | MBIQENSCDNJOIY-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)(O)C(O)=O |
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| Average Molecular Weight | 118.1311 |
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| Monoisotopic Molecular Weight | 118.062994186 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group. |
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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 | Hydroxy fatty acids |
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| Alternative Parents | |
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| Substituents | - Branched fatty acid
- Hydroxy fatty acid
- Methyl-branched fatty acid
- Alpha-hydroxy acid
- Hydroxy acid
- Tertiary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- 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 2 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 | E881 |
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| MetaSci | HMDB0001987 |
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| Sigma-Aldrich | HMDB0001987 |
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