Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 23:37:54 UTC |
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Update Date | 2022-03-07 02:55:43 UTC |
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HMDB ID | HMDB0038339 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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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Structure | COC(CC1=CNC2=CC=CC=C12)C(O)=O 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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Synonyms | Value | Source |
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a-Methoxy-1H-indole-3-propanoate | Generator | a-Methoxy-1H-indole-3-propanoic acid | Generator | alpha-Methoxy-1H-indole-3-propanoate | Generator | Α-methoxy-1H-indole-3-propanoate | Generator | Α-methoxy-1H-indole-3-propanoic acid | Generator | 2-Methoxy-3-(3-indolyl)propanoic acid | HMDB | 3-(1H-indol-3-yl)-2-Methoxypropanoate | Generator |
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Chemical Formula | C12H13NO3 |
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Average Molecular Weight | 219.2365 |
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Monoisotopic Molecular Weight | 219.089543287 |
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IUPAC Name | 3-(1H-indol-3-yl)-2-methoxypropanoic acid |
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Traditional Name | 3-(1H-indol-3-yl)-2-methoxypropanoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC(CC1=CNC2=CC=CC=C12)C(O)=O |
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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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Chemical Taxonomy |
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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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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 252 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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alpha-Methoxy-1H-indole-3-propanoic acid,1TMS,isomer #1 | COC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2059.8 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,1TMS,isomer #2 | COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O | 2103.1 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,2TMS,isomer #1 | COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2116.6 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,2TMS,isomer #1 | COC(CC1=CN([Si](C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C | 2014.8 | Standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,1TBDMS,isomer #1 | COC(CC1=C[NH]C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2327.8 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,1TBDMS,isomer #2 | COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O | 2347.1 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,2TBDMS,isomer #1 | COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2540.5 | Semi standard non polar | 33892256 | alpha-Methoxy-1H-indole-3-propanoic acid,2TBDMS,isomer #1 | COC(CC1=CN([Si](C)(C)C(C)(C)C)C2=CC=CC=C12)C(=O)O[Si](C)(C)C(C)(C)C | 2451.0 | Standard non polar | 33892256 |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-3920000000-9979b26f1d5b4b605854 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (1 TMS) - 70eV, Positive | splash10-00g3-9540000000-ae12b5b22401bf313cc9 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Positive-QTOF | splash10-00di-0390000000-d97f943737519b37cecf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Positive-QTOF | splash10-0g4i-0940000000-778561e922f9e2b2c91a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Positive-QTOF | splash10-00lu-1900000000-b01d4d4557cf4920a147 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Negative-QTOF | splash10-014i-0390000000-fbb2e8690478538292f7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Negative-QTOF | splash10-01b9-1940000000-c1ad700b80835ca90dbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Negative-QTOF | splash10-06dl-2900000000-540096f5b093a7bd0fce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Negative-QTOF | splash10-014i-2290000000-34f4dfd565bfe5d78178 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Negative-QTOF | splash10-0159-0900000000-37f39d626cee4ddaa40a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Negative-QTOF | splash10-014i-0900000000-f6a69e091d431907ecde | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 10V, Positive-QTOF | splash10-001i-0930000000-abc14abdae16ddfd77f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 20V, Positive-QTOF | splash10-001i-0900000000-b673f6df34ed23b50e29 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - alpha-Methoxy-1H-indole-3-propanoic acid 40V, Positive-QTOF | splash10-0frx-3900000000-7cfe4f0c7b32306943e0 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB017674 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 35014550 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 84128275 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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