Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:04:49 UTC |
---|
Update date | 2020-02-24 19:10:19 UTC |
---|
Primary ID | FDB001057 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Betalamic acid |
---|
Description | Betalamic acid, also known as betalamate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Betalamic acid has been detected, but not quantified in, a few different foods, such as common beets (Beta vulgaris), red beetroots (Beta vulgaris var. rubra), and root vegetables. This could make betalamic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Betalamic acid. |
---|
CAS Number | 18766-66-0 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
Not Available | Not Available |
|
---|
Predicted Properties | |
---|
Chemical Formula | C9H9NO5 |
---|
IUPAC name | (4Z)-4-(2-oxoethylidene)-1,2,3,4-tetrahydropyridine-2,6-dicarboxylic acid |
---|
InChI Identifier | InChI=1S/C9H9NO5/c11-2-1-5-3-6(8(12)13)10-7(4-5)9(14)15/h1-3,7,10H,4H2,(H,12,13)(H,14,15)/b5-1+ |
---|
InChI Key | YQDKULBMDMPFLH-ORCRQEGFSA-N |
---|
Isomeric SMILES | OC(=O)C1C\C(=C\C=O)C=C(N1)C(O)=O |
---|
Average Molecular Weight | 211.1715 |
---|
Monoisotopic Molecular Weight | 211.048072403 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Carboxylic acids and derivatives |
---|
Sub Class | Amino acids, peptides, and analogues |
---|
Direct Parent | Alpha amino acids |
---|
Alternative Parents | |
---|
Substituents | - Alpha-amino acid
- Tetrahydropyridine
- Dicarboxylic acid or derivatives
- Hydropyridine
- Alpha,beta-unsaturated aldehyde
- Enal
- Amino acid
- Carboxylic acid
- Secondary aliphatic amine
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Enamine
- Aldehyde
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Aliphatic heteromonocyclic compound
|
---|
Molecular Framework | Aliphatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 51.19%; H 4.30%; N 6.63%; O 37.88% | DFC |
---|
Melting Point | Not Available | |
---|
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 | [neutral] lmax 430 () (no solvent reported) | DFC |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Betalamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-014l-3900000000-15565c7c4349549b2f45 | Spectrum | Predicted GC-MS | Betalamic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-4091000000-f013c689955d43892117 | Spectrum | Predicted GC-MS | Betalamic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03xr-0950000000-e1a4dbdff6b1f57cc009 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-1910000000-d0ecd514b69469ade101 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-4900000000-795c002e07de87bd3b6a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0490000000-8fe246e0710b0baa02b8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03xr-0950000000-5f8e491aac80693d1682 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9700000000-2924ccedf020b78a2f8f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0590000000-4334b1c4a1defc2e08e9 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-022i-0920000000-12f23d5d11866a057e19 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00y0-7900000000-d5ee75b2ceb0adb099d6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03xr-0960000000-3bee4e4b7fc0ceb59f36 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01bi-0900000000-933e008759b99838b175 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-9700000000-3e6095721f6b791ca37a | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | Not Available |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | C08538 |
---|
Pubchem Compound ID | 5281176 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 27483 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB29842 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BQW88-C:BQW88-C |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | BETALAMIC-ACID |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | C00001582 |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
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 | Descriptor | ID | Definition | Reference |
---|
pigment | 26130 | An endogenous molecular entity that results in a colour of an organism as the consequence of the selective absorption of light. | DUKE |
|
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181. — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
|
---|