Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 00:58:43 UTC |
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Update Date | 2021-09-26 22:57:43 UTC |
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HMDB ID | HMDB0247825 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate |
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Description | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate, also known as O-acetyl-5-methoxytryptophenol, 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. Based on a literature review very few articles have been published on 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(5-methoxy-1h-indol-3-yl)ethyl acetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | COC1=CC2=C(NC=C2CCOC(C)=O)C=C1 InChI=1S/C13H15NO3/c1-9(15)17-6-5-10-8-14-13-4-3-11(16-2)7-12(10)13/h3-4,7-8,14H,5-6H2,1-2H3 |
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Synonyms | Value | Source |
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2-(5-Methoxy-1H-indol-3-yl)ethyl acetic acid | Generator | O-Acetyl-5-methoxytryptophenol | HMDB | O-Acetyl-5-methoxytryptophol | HMDB |
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Chemical Formula | C13H15NO3 |
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Average Molecular Weight | 233.267 |
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Monoisotopic Molecular Weight | 233.105193347 |
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IUPAC Name | 2-(5-methoxy-1H-indol-3-yl)ethyl acetate |
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Traditional Name | 2-(5-methoxy-1H-indol-3-yl)ethyl acetate |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(NC=C2CCOC(C)=O)C=C1 |
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InChI Identifier | InChI=1S/C13H15NO3/c1-9(15)17-6-5-10-8-14-13-4-3-11(16-2)7-12(10)13/h3-4,7-8,14H,5-6H2,1-2H3 |
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InChI Key | HVYLYRVBNPNNMU-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
- Anisole
- Alkyl aryl ether
- Benzenoid
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Carboxylic acid ester
- Azacycle
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- 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 | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | 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 | |
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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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2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C | 2162.7 | Semi standard non polar | 33892256 | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C | 2157.3 | Standard non polar | 33892256 | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C | 2707.6 | Standard polar | 33892256 | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C(C)(C)C | 2389.5 | Semi standard non polar | 33892256 | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C(C)(C)C | 2368.2 | Standard non polar | 33892256 | 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCOC(C)=O)=CN2[Si](C)(C)C(C)(C)C | 2792.7 | Standard polar | 33892256 |
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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 - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-7910000000-aac887ae251d51d39b9f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 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 - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 10V, Positive-QTOF | splash10-001i-0590000000-653f7405a23a17826f6f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 20V, Positive-QTOF | splash10-00di-0920000000-2dcb4e19d208adf01dcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 40V, Positive-QTOF | splash10-0006-0900000000-e3ddf1fe16a514c498a3 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 10V, Negative-QTOF | splash10-0a4i-9430000000-51ba2f3772c278c626cc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 20V, Negative-QTOF | splash10-0a4i-9200000000-26ed30c3db14a5ad6f2f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(5-Methoxy-1H-indol-3-yl)ethyl acetate 40V, Negative-QTOF | splash10-0006-6900000000-13eea145cc5b45fd808a | 2021-10-12 | Wishart Lab | View Spectrum |
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