| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:10:11 UTC |
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| Update date | 2019-11-26 03:21:01 UTC |
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| Primary ID | FDB022213 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Isobutyryl-L-carnitine |
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| Description | Isobutyryl-L-carnitine 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. Thus, isobutyryl-L-carnitine is considered to be a fatty ester lipid molecule. Isobutyryl-L-carnitine is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| CAS Number | 25518-49-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-[(2-Methylpropanoyl)oxy]-4-(trimethylammonio)butanoate | ChEBI | | Isobutyrylcarnitine | ChEBI | | 3-[(2-Methylpropanoyl)oxy]-4-(trimethylammonio)butanoic acid | Generator | | Isobutyryl-L-(-)-carnitine | HMDB | | L-Isobutyric acid ester with (3-carboxy-2-hydroxypropyl)trimethylammonium hydroxide inner salt | HMDB | | Isobutyryl-1-carnitine | MeSH | | Isobutyryl-L-carnitine | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C11H21NO4 |
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| IUPAC name | 3-[(2-methylpropanoyl)oxy]-4-(trimethylazaniumyl)butanoate |
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| InChI Identifier | InChI=1S/C11H21NO4/c1-8(2)11(15)16-9(6-10(13)14)7-12(3,4)5/h8-9H,6-7H2,1-5H3 |
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| InChI Key | LRCNOZRCYBNMEP-UHFFFAOYSA-N |
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| Isomeric SMILES | CC(C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C |
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| Average Molecular Weight | 231.2887 |
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| Monoisotopic Molecular Weight | 231.147058165 |
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| Classification |
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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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| Ontology |
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| Disposition | Route of exposure: Source: Biological location: |
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| Process | Naturally occurring process: |
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| Role | Biological role: |
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| Physico-Chemical Properties - Experimental |
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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 | Not Available |
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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) | splash10-001i-5290000000-baab610a0cdc91406add | 2012-07-24 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-001i-9000000000-8d180efb75e39baa17aa | 2012-07-24 | View Spectrum | | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-001i-9000000000-6311075865704b40d294 | 2012-07-24 | View Spectrum |
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| NMR | | Type | Description | | View |
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| 1D NMR | 1H NMR Spectrum (1D, 500 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 | 8352507 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | Not Available |
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| Pubchem Compound ID | 10177002 |
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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 | HMDB00736 |
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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 | Not Available |
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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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