| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-26 05:33:21 UTC |
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| Update Date | 2016-11-09 01:21:16 UTC |
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| Accession Number | CHEM035182 |
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| Identification |
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| Common Name | 4-Trimethylammoniobutanal |
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| Class | Small Molecule |
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| Description | 4-Trimethylammoniobutanal, also known as 4-trimethylammoniobutanal, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-Trimethylammoniobutanal is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Trimethylammoniobutanal exists in all living organisms, ranging from bacteria to humans. 4-Trimethylammoniobutanal participates in a number of enzymatic reactions, within cattle. In particular, Glycine and 4-trimethylammoniobutanal can be biosynthesized from 3-hydroxy-N6,N6,N6-trimethyl-L-lysine through its interaction with the enzyme serine hydroxymethyltransferase, cytosolic. In addition, 4-Trimethylammoniobutanal can be converted into 4-trimethylammoniobutanoic acid through its interaction with the enzyme 4-4-trimethylammoniobutanal dehydrogenase. In cattle, 4-trimethylammoniobutanal is involved in the metabolic pathway called carnitine synthesis pathway. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 4-(Trimethylamino)butanal | ChEBI | | 4-(Trimethylammonio)butanal | HMDB | | gamma-Trimethylaminobutyraldehyde | HMDB | | N,N,N-Trimethyl-4-oxo-1-butanaminium | HMDB | | Trimethyl-(4-oxobutyl)ammonium | HMDB | | Trimethylaminobutyraldehyde | HMDB |
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| Chemical Formula | C7H16NO |
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| Average Molecular Mass | 130.208 g/mol |
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| Monoisotopic Mass | 130.123 g/mol |
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| CAS Registry Number | 64595-66-0 |
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| IUPAC Name | trimethyl(4-oxobutyl)azanium |
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| Traditional Name | trimethylaminobutyraldehyde |
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| SMILES | C[N+](C)(C)CCCC=O |
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| InChI Identifier | InChI=1S/C7H16NO/c1-8(2,3)6-4-5-7-9/h7H,4-6H2,1-3H3/q+1 |
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| InChI Key | OITBLCDWXSXNCN-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Alpha-hydrogen aldehydes |
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| Alternative Parents | |
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| Substituents | - Tetraalkylammonium salt
- Quaternary ammonium salt
- Alpha-hydrogen aldehyde
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organonitrogen compound
- Amine
- Organic cation
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9100000000-498210a5d982245f2885 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01q9-1900000000-13b4bc9d5c138988466c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03l0-8900000000-835996272e3c4725d928 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-006x-9000000000-ec6aac12975790dfb4e2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ff9-8900000000-16bdeaa9fb75c62fc318 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btc-9000000000-e354dff7b516137ce699 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ox-9000000000-0f4953c7d574c15b7c71 | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0001345 |
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| FooDB ID | FDB022567 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | 36920 |
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| BioCyc ID | Not Available |
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| METLIN ID | 6179 |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 130 |
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| ChEBI ID | 18020 |
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| PubChem Compound ID | 133 |
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| Kegg Compound ID | C01149 |
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| YMDB ID | Not Available |
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| ECMDB ID | M2MDB004221 |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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