Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:13:14 UTC |
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Update date | 2019-11-26 03:15:02 UTC |
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Primary ID | FDB017674 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | alpha-Methoxy-1H-indole-3-propanoic acid |
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Description | alpha-Methoxy-1H-indole-3-propanoic acid belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. alpha-Methoxy-1H-indole-3-propanoic acid has been detected, but not quantified in, nuts. This could make alpha-methoxy-1H-indole-3-propanoic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on alpha-Methoxy-1H-indole-3-propanoic acid. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H13NO3 |
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IUPAC name | 3-(1H-indol-3-yl)-2-methoxypropanoic acid |
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InChI Identifier | InChI=1S/C12H13NO3/c1-16-11(12(14)15)6-8-7-13-10-5-3-2-4-9(8)10/h2-5,7,11,13H,6H2,1H3,(H,14,15) |
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InChI Key | WTRLCCDSRUPILA-UHFFFAOYSA-N |
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Isomeric SMILES | COC(CC1=CNC2=CC=CC=C12)C(O)=O |
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Average Molecular Weight | 219.2365 |
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Monoisotopic Molecular Weight | 219.089543287 |
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Classification |
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Description | Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. |
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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 | Indoles |
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Direct Parent | 3-alkylindoles |
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Alternative Parents | |
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Substituents | - 3-alkylindole
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Dialkyl ether
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Carbonyl group
- Hydrocarbon derivative
- 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: Source: Biological location: |
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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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Predicted GC-MS | alpha-Methoxy-1H-indole-3-propanoic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-006x-3920000000-9979b26f1d5b4b605854 | Spectrum | Predicted GC-MS | alpha-Methoxy-1H-indole-3-propanoic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00g3-9540000000-ae12b5b22401bf313cc9 | Spectrum | Predicted GC-MS | alpha-Methoxy-1H-indole-3-propanoic acid, 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 | splash10-00di-0390000000-d97f943737519b37cecf | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0g4i-0940000000-778561e922f9e2b2c91a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00lu-1900000000-b01d4d4557cf4920a147 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0390000000-fbb2e8690478538292f7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-1940000000-c1ad700b80835ca90dbf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-06dl-2900000000-540096f5b093a7bd0fce | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-2290000000-34f4dfd565bfe5d78178 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0159-0900000000-37f39d626cee4ddaa40a | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-0900000000-f6a69e091d431907ecde | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0930000000-abc14abdae16ddfd77f2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-0900000000-b673f6df34ed23b50e29 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0frx-3900000000-7cfe4f0c7b32306943e0 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | HMDB38339 |
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CRC / DFC (Dictionary of Food Compounds) ID | BND47-D:KYV72-N |
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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 | 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 | 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 | |
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