| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation date | 2010-04-08 22:14:43 UTC |
|---|
| Update date | 2025-11-19 02:27:16 UTC |
|---|
| Primary ID | FDB019987 |
|---|
| Secondary Accession Numbers | Not Available |
|---|
| Chemical Information |
|---|
| FooDB Name | Choline bitartrate |
|---|
| Description | Choline bitartrate belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation. Choline bitartrate is an extremely weak basic (essentially neutral) compound (based on its pKa). Choline bitartrate is an odorless tasting compound. |
|---|
| CAS Number | 87-67-2 |
|---|
| Structure | |
|---|
| Synonyms | | Synonym | Source |
|---|
| Choline bitartric acid | Generator | | (2-Hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoic acid | Generator | | 2-Hydroxy-N,N,N-trimethylethanaminium | MeSH | | Bitartrate, choline | MeSH | | Choline chloride | MeSH | | Chloride, choline | MeSH | | Choline | MeSH | | Choline citrate | MeSH | | Fagine | MeSH | | Choline hydroxide | MeSH | | Choline O sulfate | MeSH | | Bursine | MeSH | | Choline bitartrate | MeSH | | Choline O-sulfate | MeSH | | Citrate, choline | MeSH | | Hydroxide, choline | MeSH | | O-Sulfate, choline | MeSH | | Vidine | MeSH |
|
|---|
| Predicted Properties | |
|---|
| Chemical Formula | C9H19NO7 |
|---|
| IUPAC name | (2-hydroxyethyl)trimethylazanium 3-carboxy-2,3-dihydroxypropanoate |
|---|
| InChI Identifier | InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1 |
|---|
| InChI Key | QWJSAWXRUVVRLH-UHFFFAOYSA-M |
|---|
| Isomeric SMILES | C[N+](C)(C)CCO.OC(C(O)C([O-])=O)C(O)=O |
|---|
| Average Molecular Weight | 253.2497 |
|---|
| Monoisotopic Molecular Weight | 253.116151967 |
|---|
| Classification |
|---|
| Description | Belongs to the class of organic compounds known as cholines. These are organic compounds containing a N,N,N-trimethylethanolammonium cation. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Organic nitrogen compounds |
|---|
| Class | Organonitrogen compounds |
|---|
| Sub Class | Quaternary ammonium salts |
|---|
| Direct Parent | Cholines |
|---|
| Alternative Parents | |
|---|
| Substituents | - Choline
- Dicarboxylic acid or derivatives
- Tetraalkylammonium salt
- 1,2-aminoalcohol
- Alkanolamine
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic salt
- Primary alcohol
- Organooxygen compound
- Amine
- Alcohol
- Aliphatic acyclic compound
|
|---|
| Molecular Framework | Not Available |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
|
| Disposition | Source: Biological location: |
|---|
| Role | Biological role: |
|---|
| Physico-Chemical Properties |
|---|
| Physico-Chemical Properties - Experimental | | Property | Value | Reference |
|---|
| Physical state | Not Available | |
|---|
| Physical Description | Not Available | |
|---|
| Mass Composition | Not Available | |
|---|
| Melting Point | Mp 151-153° | DFC |
|---|
| Boiling Point | Not Available | |
|---|
| Experimental Water Solubility | Not Available | |
|---|
| Experimental logP | Not Available | |
|---|
| Experimental pKa | Not Available | |
|---|
| Isoelectric point | Not Available | |
|---|
| Charge | Not Available | |
|---|
| Optical Rotation | Not Available | |
|---|
| Spectroscopic UV Data | Not Available | |
|---|
| Density | Not Available | |
|---|
| Refractive Index | Not Available | |
|---|
|
|---|
| Spectra |
|---|
| Spectra | |
|---|
| EI-MS/GC-MS | | Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Choline bitartrate, TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05g0-9300000000-ca1b0086d4882b00b395 | Spectrum |
|
|---|
| MS/MS | Not Available |
|---|
| NMR | Not Available |
|---|
| External Links |
|---|
| ChemSpider ID | 8374424 |
|---|
| ChEMBL ID | CHEMBL2105935 |
|---|
| KEGG Compound ID | Not Available |
|---|
| Pubchem Compound ID | 10198924 |
|---|
| Pubchem Substance ID | Not Available |
|---|
| ChEBI ID | Not Available |
|---|
| Phenol-Explorer ID | Not Available |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB40269 |
|---|
| CRC / DFC (Dictionary of Food Compounds) ID | BFT67-H:MHM07-L |
|---|
| EAFUS ID | 629 |
|---|
| Dr. Duke ID | Not Available |
|---|
| BIGG ID | Not Available |
|---|
| KNApSAcK ID | Not Available |
|---|
| HET ID | Not Available |
|---|
| Food Biomarker Ontology | Not Available |
|---|
| VMH ID | Not Available |
|---|
| Flavornet ID | Not Available |
|---|
| GoodScent ID | rw1098501 |
|---|
| SuperScent ID | Not Available |
|---|
| Wikipedia ID | Choline |
|---|
| Phenol-Explorer Metabolite ID | Not Available |
|---|
| Duplicate IDS | Not Available |
|---|
| Old DFC IDS | Not Available |
|---|
| Associated Foods |
|---|
| Food | Content Range | Average | Reference |
|---|
| Food | | | Reference |
|---|
|
| Biological Effects and Interactions |
|---|
| Health Effects / Bioactivities | Not Available |
|---|
| Enzymes | Not Available |
|---|
| Pathways | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Biosynthesis | Not Available |
|---|
| Organoleptic Properties |
|---|
| Flavours | | Flavor | Citations |
|---|
| odorless |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
|---|
| Files |
|---|
| MSDS | show |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| General Reference | Not Available |
|---|
| Content Reference | |
|---|
