| Record Information |
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| Version | 1.0 |
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| Creation date | 2011-09-21 00:15:09 UTC |
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| Update date | 2019-11-26 03:21:04 UTC |
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| Primary ID | FDB022513 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Betaine aldehyde |
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| Description | Betaine aldehyde is an intermediate in the metabolism of glycine, serine and threonine. The human aldehyde dehydrogenase (EC 1.2.1.3) facilitates the conversion of betaine aldehyde to glycine betaine. Betaine aldehyde is a substrate for Choline dehydrogenase (mitochondrial). (PMID: 12467448, 7646513) [HMDB]. Betaine aldehyde is found in many foods, some of which are celery leaves, pummelo, star anise, and grape. |
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| CAS Number | 7418-61-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| Glycine betaine aldehyde | ChEBI | | (Formylmethyl)trimethyl-ammonium | HMDB | | (Formylmethyl)trimethylammonium | HMDB | | BTL | HMDB | | N,N,N-Trimethyl-2-oxo ethanaminium | HMDB | | N,N,N-Trimethyl-2-oxo-ethanaminium | HMDB | | Trimethyl(formylmethyl)ammonium | HMDB | | (formylmethyl)trimethyl-Ammonium | hmdb | | Betaine aldehyde | hmdb | | N,N,N-trimethyl-2-oxo Ethanaminium | hmdb | | N,N,N-trimethyl-2-oxo-Ethanaminium | hmdb |
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| Predicted Properties | |
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| Chemical Formula | C5H12NO |
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| IUPAC name | trimethyl(2-oxoethyl)azanium |
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| InChI Identifier | InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1 |
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| InChI Key | SXKNCCSPZDCRFD-UHFFFAOYSA-N |
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| Isomeric SMILES | C[N+](C)(C)CC=O |
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| Average Molecular Weight | 102.1549 |
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| Monoisotopic Molecular Weight | 102.091889011 |
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| Classification |
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| Description | belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains. |
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| Kingdom | Organic compounds |
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| Super Class | Organic nitrogen compounds |
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| Class | Organonitrogen compounds |
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| Sub Class | Quaternary ammonium salts |
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| Direct Parent | Tetraalkylammonium salts |
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| Alternative Parents | |
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| Substituents | - Tetraalkylammonium salt
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Organooxygen compound
- Carbonyl group
- Amine
- Aldehyde
- 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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| Disposition | Route of exposure: Source: Biological location: |
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| Role | Industrial application: 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 | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0pb9-9200000000-421de623448d638559ba | JSpectraViewer | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0pb9-9400000000-f6a6158eae2887c8c1b6 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a4i-9000000000-a88ccc4efc693cee968e | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-1900000000-c0d04b882f6ce11b3cd0 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0udi-3900000000-4f77db778fd255f71dd2 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a4i-9100000000-5c1b81d01b1990f7dca0 | JSpectraViewer | MoNA | | LC-MS/MS | LC-MS/MS Spectrum - LC-ESI-QQ , positive | splash10-0a4i-9000000000-692d4006b060a156af58 | JSpectraViewer | MoNA | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-1900000000-b4d3df384d18e299514f | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-9700000000-1e9685e60dac71951689 | JSpectraViewer | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00e9-9000000000-766e4b072c03c25f1477 | JSpectraViewer |
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| External Links |
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| ChemSpider ID | 244 |
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| ChEMBL ID | CHEMBL1231491 |
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| KEGG Compound ID | C00576 |
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| Pubchem Compound ID | 249 |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | 15710 |
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| Phenol-Explorer ID | Not Available |
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| DrugBank ID | DB04401 |
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| HMDB ID | HMDB01252 |
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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 | 35400 |
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| KNApSAcK ID | Not Available |
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| HET ID | BTL |
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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 | BTL |
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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 | |
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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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