| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:14:19 UTC |
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| Update date | 2015-07-21 06:57:13 UTC |
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| Primary ID | FDB022456 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 4-Trimethylammoniobutanoic acid |
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| Description | 4-Trimethylammoniobutanoic acid, also known as gamma-butyrobetaine or deoxy-carnitine, belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 4-Trimethylammoniobutanoic acid is a weakly acidic compound (based on its pKa). |
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| CAS Number | 407-64-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 4-Trimethylammoniobutanoate | ChEBI | | Butyrobetaine | ChEBI | | gamma-Butyrobetaine | ChEBI | | Butyro-betaine | Kegg | | g-Butyrobetaine | Generator | | Γ-butyrobetaine | Generator | | Deoxy-carnitine | MeSH | | Deoxycarnitine | MeSH | | 4-N-Trimethylammonium butyrate | MeSH | | 4-Trimethylaminobutyrate | MeSH | | 4-(N-trimethylamino)Butyrate | HMDB | | 4-Butyrobetaine | HMDB | | Actinine | HMDB | | 4-(N-Trimethylamino)butyrate | hmdb | | 4-Trimethylammoniobutanoic acid | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C7H16NO2 |
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| IUPAC name | (3-carboxypropyl)trimethylazanium |
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| InChI Identifier | InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1 |
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| InChI Key | JHPNVNIEXXLNTR-UHFFFAOYSA-O |
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| Isomeric SMILES | C[N+](C)(C)CCCC(O)=O |
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| Average Molecular Weight | 146.2074 |
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| Monoisotopic Molecular Weight | 146.118103761 |
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| Classification |
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| Description | Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. |
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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 | Straight chain fatty acids |
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| Alternative Parents | |
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| Substituents | - Straight chain fatty acid
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Amine
- Hydrocarbon derivative
- Organic salt
- Organic nitrogen compound
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Organopnictogen compound
- Organic oxygen compound
- Organic cation
- 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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| Ontology | No ontology term |
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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 | 4-Trimethylammoniobutanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4i-9200000000-9e2d1dc212c339b92f26 | Spectrum | | Predicted GC-MS | 4-Trimethylammoniobutanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0kmr-9210000000-6e4541ec3483e7b91d57 | Spectrum |
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| MS/MS | | Type | Description | Splash Key | View |
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| Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002b-1900000000-966adf9bec08be829132 | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ug1-7900000000-9bceb086039a8196b74e | 2017-09-01 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-d347d928e06a35a20820 | 2017-09-01 | View Spectrum |
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| NMR | Not Available |
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| External Links |
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| ChemSpider ID | 131 |
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| ChEMBL ID | Not Available |
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| KEGG Compound ID | C01181 |
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| Pubchem Compound ID | 134 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 16244 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB01161 |
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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 | 53567 |
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| KNApSAcK ID | Not Available |
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| HET ID | NM2 |
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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 | | Name | SMPDB Link | KEGG Link |
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| Carnitine Synthesis | SMP00465 | 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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