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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