| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:33:40 UTC |
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| Update date | 2017-01-19 02:36:43 UTC |
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| FoodComEx ID | PC000981 |
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| FoodDB Record | FDB021996 |
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| Chemical Information |
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| Name | 2-Methylbutyroylcarnitine |
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| Description | Usually not detected in normal individuals, the elevation of 2-methylbutyrylcarnitine suggests a deficiency of a dehydrogenase specific for isobutyryl-CoA, important in the differential diagnosis of Branched Chain Organic Acidurias by Analysis of Urinary Organic Acids and Acylcarnitines in Plasma or Dried Blood Spots (The Metabolic and Molecular Bases of Inherited Disease, Chapter 93) [HMDB] |
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| CAS Number | 31023-25-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| (2-methylbutyryl)carnitine | hmdb | | 2-Methylbutyroylcarnitine | hmdb | | 3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoate | ChEBI | | 3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)butanoic acid | Generator | | L-2-methylbutyrate (3-carboxy-2-hydroxypropyl)trimethyl-hydroxide Ammonium inner salt | hmdb | | Methylbutyroyl-carnitine | HMDB |
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| Chemical Formula | C12H23NO4 |
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| IUPAC name | 3-[(2-methylbutanoyl)oxy]-4-(trimethylazaniumyl)butanoate |
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| InChI Identifier | InChI=1S/C12H23NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h9-10H,6-8H2,1-5H3 |
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| InChI Key | IHCPDBBYTYJYIL-UHFFFAOYSA-N |
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| Isomeric SMILES | CCC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C |
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| Average Molecular Weight | 245.3153 |
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| Monoisotopic Molecular Weight | 245.162708229 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as acyl carnitines. These are organic compounds containing a fatty acid with the carboxylic acid attached to carnitine through an ester bond. |
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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 | Acyl carnitines |
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| Alternative Parents | |
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| Substituents | - Acyl-carnitine
- Branched fatty acid
- Dicarboxylic acid or derivatives
- Tetraalkylammonium salt
- Quaternary ammonium salt
- Carboxylic acid ester
- Carboxylic acid salt
- Carboxylic acid derivative
- Carboxylic acid
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Carbonyl group
- Organic oxygen compound
- Amine
- Organooxygen compound
- Organic salt
- 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 10 mg |
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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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| Not Available |
