Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:22 UTC |
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Update date | 2019-11-26 03:04:18 UTC |
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Primary ID | FDB010922 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl 4-chloro-1H-indole-3-acetate |
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Description | Methyl 4-chloro-1H-indole-3-acetate belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Methyl 4-chloro-1H-indole-3-acetate has been detected, but not quantified in, several different foods, such as broad beans (Vicia faba), common peas (Pisum sativum), grass peas (Lathyrus sativus), lentils (Lens culinaris), and pulses. This could make methyl 4-chloro-1H-indole-3-acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 4-chloro-1H-indole-3-acetate. |
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CAS Number | 19077-78-2 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C11H10ClNO2 |
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IUPAC name | methyl 2-(4-chloro-1H-indol-3-yl)acetate |
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InChI Identifier | InChI=1S/C11H10ClNO2/c1-15-10(14)5-7-6-13-9-4-2-3-8(12)11(7)9/h2-4,6,13H,5H2,1H3 |
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InChI Key | SYPGJEURLIGNPE-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)CC1=CNC2=CC=CC(Cl)=C12 |
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Average Molecular Weight | 223.656 |
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Monoisotopic Molecular Weight | 223.040006276 |
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Classification |
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Description | Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indole-3-acetic acid derivatives |
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Alternative Parents | |
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Substituents | - Indole-3-acetic acid derivative
- 3-alkylindole
- Indole
- Aryl chloride
- Aryl halide
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Azacycle
- Organochloride
- Organohalogen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-03xr-9810000000-6ffaf0a6ebdf9ae51f7f | 2015-03-01 | View Spectrum | Predicted GC-MS | Methyl 4-chloro-1H-indole-3-acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03di-1910000000-4307e16409e3256c6ae4 | Spectrum | Predicted GC-MS | Methyl 4-chloro-1H-indole-3-acetate, 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 | splash10-00dl-0960000000-a56bcbf939c1a10a909d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0w93-0920000000-c28486054114a2071e46 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-1900000000-e05d39259ff12b423ab7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0490000000-55af41b7d3689f428150 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-1980000000-85fdc5730f7cf3bc53c3 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f6x-2900000000-feaab463a70ed99756cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0229-0790000000-58dc2a0d0ad232ca6587 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01vo-0930000000-c45904daa4bc84ec17ee | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01ti-0900000000-9138b3f910fe978a7a6d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dl-0980000000-932b44efd1dacb0615d0 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-9400000000-fa410ada426e20a2fdce | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03e9-3900000000-797293c7299d14957314 | 2021-09-24 | View Spectrum |
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NMR | |
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External Links |
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ChemSpider ID | 141665 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 161268 |
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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 | HMDB32937 |
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CRC / DFC (Dictionary of Food Compounds) ID | FVS94-I:FVS95-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000103 |
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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 | Not Available |
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SuperScent ID | Not Available |
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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 | 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 | — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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