Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:14:08 UTC |
---|
Update date | 2019-11-26 03:17:06 UTC |
---|
Primary ID | FDB019102 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | N-Malonylanthranilic acid |
---|
Description | 2-(Malonylamino)benzoic acid belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. 2-(Malonylamino)benzoic acid has been detected, but not quantified in, nuts. This could make 2-(malonylamino)benzoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-(Malonylamino)benzoic acid. |
---|
CAS Number | 53947-84-5 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C10H9NO5 |
---|
IUPAC name | 2-(2-carboxyacetamido)benzoic acid |
---|
InChI Identifier | InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16) |
---|
InChI Key | ZDSSCYCDBASEJQ-UHFFFAOYSA-N |
---|
Isomeric SMILES | OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O |
---|
Average Molecular Weight | 223.1822 |
---|
Monoisotopic Molecular Weight | 223.048072403 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | Acylaminobenzoic acid and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Acylaminobenzoic acid or derivatives
- Benzoic acid
- Anilide
- Benzoyl
- N-arylamide
- Dicarboxylic acid or derivatives
- 1,3-dicarbonyl compound
- Vinylogous amide
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Carboxylic acid
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
|
Disposition | Route of exposure: Source: Biological location: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | N-Malonylanthranilic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-000i-5920000000-6a0a26330b4c8bcc2ebc | Spectrum | Predicted GC-MS | N-Malonylanthranilic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dr-9482000000-eda068a249e4625331c7 | Spectrum | Predicted GC-MS | N-Malonylanthranilic 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 | splash10-000i-0960000000-64fc6a5f8ba7bfb3e1dd | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-2910000000-668a44cbbfe2e1449c00 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0f76-9600000000-e12348a5340ec3d99efd | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00b9-1940000000-04d3622576af0a7f7b06 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-003r-2900000000-a94870c3ff32cbae86d0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9600000000-abe669f5090a3f2199ee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9400000000-a856f2b65e16f5a0d8df | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052f-9100000000-7bfc27d77c9c2919404b | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9300000000-67e8c072fff4814f1d3c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-0900000000-dfbfe9e3c1ad855f375f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-0900000000-2a84382389cb76e37ea5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dl-6900000000-95b9e07d602c6bc2cc89 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 388954 |
---|
ChEMBL ID | CHEMBL1342669 |
---|
KEGG Compound ID | C03147 |
---|
Pubchem Compound ID | 439922 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | 52430 |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB39495 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | BLS86-X:LPC97-H |
---|
EAFUS ID | Not Available |
---|
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 | 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 |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
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 | |
---|