Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:11 UTC |
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Update date | 2019-11-26 03:06:50 UTC |
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Primary ID | FDB012455 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl N-methylanthranilate |
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Description | Methyl N-methylanthranilate, also known as methyl methanthranilate or methyl N-methyl anthranylic acid, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Methyl N-methylanthranilate is a sweet, blossom, and fruity tasting compound. Methyl N-methylanthranilate has been detected, but not quantified in, a few different foods, such as citrus, mandarin orange (clementine, tangerine), and sweet oranges (Citrus sinensis). This could make methyl N-methylanthranilate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Methyl N-methylanthranilate. |
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CAS Number | 85-91-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H11NO2 |
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IUPAC name | methyl 2-(methylamino)benzoate |
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InChI Identifier | InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 |
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InChI Key | GVOWHGSUZUUUDR-UHFFFAOYSA-N |
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Isomeric SMILES | CNC1=CC=CC=C1C(=O)OC |
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Average Molecular Weight | 165.1891 |
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Monoisotopic Molecular Weight | 165.078978601 |
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Classification |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Aminobenzoic acid or derivatives
- Benzoate ester
- Benzoyl
- Aniline or substituted anilines
- Phenylalkylamine
- Secondary aliphatic/aromatic amine
- Vinylogous amide
- Methyl ester
- Carboxylic acid ester
- Amino acid or derivatives
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Secondary amine
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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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 |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | Methyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-3900000000-71dd24a94747bc71cff4 | Spectrum | Predicted GC-MS | Methyl N-methylanthranilate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-af87edaa1391f623356d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0159-0900000000-b7d3f91cccbccb6109a6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc0-8900000000-7900a388e2a9753b49c4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-f0fe7fc3060819b5a0a2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-5e8fda07dbb8dc499d1f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ue9-4900000000-15fa8f5d7c70fff9299d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0900000000-409c0f325aa5ec0f6a9f | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-4b51ded7059986756833 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ldi-9200000000-1b920371adb5ce1a24fc | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-a7afb973c05f34cd28a7 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-4c001580e59aedfbd58c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ik9-7900000000-0fe6bf21e9c43f76d242 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21108245 |
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ChEMBL ID | CHEMBL1409791 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 6826 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34169 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCT07-M:HGZ97-P |
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EAFUS ID | 2390 |
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Dr. Duke ID | METHYL-N-METHYL-ANTHRANILATE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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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 | rw1004391 |
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SuperScent ID | 6826 |
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Wikipedia ID | Not Available |
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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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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 | Not Available |
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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 | |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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