Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 22:16:40 UTC |
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Update Date | 2021-09-26 22:53:30 UTC |
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HMDB ID | HMDB0245181 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Iodomelatonin |
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Description | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide 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 N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-iodomelatonin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Iodomelatonin 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=CC=C2NC(I)=C(CCNC(C)=O)C2=C1 InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) |
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Synonyms | Value | Source |
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2-Iodomelatonin | ChEMBL | N-(2-(2-iodo-5-Methoxy-ih-indol-3-yl)ethyl)acetamide | MeSH | N-[2-(2-Iodo-5-methoxy-1H-indol-3-yl)ethyl]ethanimidate | Generator |
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Chemical Formula | C13H15IN2O2 |
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Average Molecular Weight | 358.1749 |
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Monoisotopic Molecular Weight | 358.017821154 |
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IUPAC Name | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide |
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Traditional Name | N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=C2NC(I)=C(CCNC(C)=O)C2=C1 |
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InChI Identifier | InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17) |
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InChI Key | FJDDSMSDZHURBJ-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
- Aryl halide
- Aryl iodide
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Carboximidic acid
- Carboximidic acid derivative
- Ether
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Organohalogen compound
- Organic oxygen compound
- Organoiodide
- Organonitrogen compound
- Organooxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organic nitrogen 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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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-Iodomelatonin,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C | 2751.3 | Semi standard non polar | 33892256 | 2-Iodomelatonin,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C | 2586.4 | Standard non polar | 33892256 | 2-Iodomelatonin,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C | 2961.5 | Standard polar | 33892256 | 2-Iodomelatonin,1TMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1 | 2655.7 | Semi standard non polar | 33892256 | 2-Iodomelatonin,1TMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1 | 2620.2 | Standard non polar | 33892256 | 2-Iodomelatonin,1TMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C)C2=C1 | 2945.2 | Standard polar | 33892256 | 2-Iodomelatonin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=C(I)N2[Si](C)(C)C | 2653.7 | Semi standard non polar | 33892256 | 2-Iodomelatonin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=C(I)N2[Si](C)(C)C | 2672.7 | Standard non polar | 33892256 | 2-Iodomelatonin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=C(I)N2[Si](C)(C)C | 2683.4 | Standard polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C(C)(C)C | 2958.5 | Semi standard non polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C(C)(C)C | 2810.7 | Standard non polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCNC(C)=O)=C(I)N2[Si](C)(C)C(C)(C)C | 2994.1 | Standard polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1 | 2886.2 | Semi standard non polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1 | 2822.0 | Standard non polar | 33892256 | 2-Iodomelatonin,1TBDMS,isomer #2 | COC1=CC=C2[NH]C(I)=C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)C2=C1 | 3006.8 | Standard polar | 33892256 | 2-Iodomelatonin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=C(I)N2[Si](C)(C)C(C)(C)C | 3072.1 | Semi standard non polar | 33892256 | 2-Iodomelatonin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=C(I)N2[Si](C)(C)C(C)(C)C | 3058.6 | Standard non polar | 33892256 | 2-Iodomelatonin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=C(I)N2[Si](C)(C)C(C)(C)C | 2871.6 | 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-Iodomelatonin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-5197000000-5cb747de6340f6d42329 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Iodomelatonin 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-Iodomelatonin 10V, Positive-QTOF | splash10-08fr-0019000000-79b0d1e12ee07e90a9a5 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 20V, Positive-QTOF | splash10-01ot-1079000000-eb95cc9656a432f5bfd6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 40V, Positive-QTOF | splash10-01cd-2290000000-f105f7760dfefb456c92 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 10V, Negative-QTOF | splash10-0a4i-1009000000-15adaeef2fc87cbfceb3 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 20V, Negative-QTOF | splash10-0bt9-3049000000-6d873ad3721c75b58533 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 40V, Negative-QTOF | splash10-0a4l-9120000000-fe1632d1519fa789d38f | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 10V, Positive-QTOF | splash10-0a4i-0039000000-b9d1711c354267d9ea27 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 20V, Positive-QTOF | splash10-0002-0095000000-74face80db5f5c1cd92b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 40V, Positive-QTOF | splash10-05tb-0290000000-18edfba131e1a4b03ebb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 10V, Negative-QTOF | splash10-0a4i-0219000000-852deaf0fe8fef4dbe5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 20V, Negative-QTOF | splash10-0a4i-9100000000-05de2905ccfe1ab347ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Iodomelatonin 40V, Negative-QTOF | splash10-054o-9410000000-de4fe8cbf6db127c300e | 2021-10-12 | Wishart Lab | View Spectrum |
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