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 00:03:56 UTC |
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Update Date | 2021-09-26 22:56:30 UTC |
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HMDB ID | HMDB0247048 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 6-Chloromelatonin |
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Description | 6-CHLOROMELATONIN 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 a significant number of articles have been published on 6-CHLOROMELATONIN. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6-chloromelatonin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6-Chloromelatonin 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=C(Cl)C=C2NC=C(CCNC(C)=O)C2=C1 InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17) |
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Synonyms | Not Available |
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Chemical Formula | C13H15ClN2O2 |
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Average Molecular Weight | 266.73 |
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Monoisotopic Molecular Weight | 266.0822054 |
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IUPAC Name | N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide |
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Traditional Name | N-[2-(6-chloro-5-methoxy-1H-indol-3-yl)ethyl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=C(Cl)C=C2NC=C(CCNC(C)=O)C2=C1 |
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InChI Identifier | InChI=1S/C13H15ClN2O2/c1-8(17)15-4-3-9-7-16-12-6-11(14)13(18-2)5-10(9)12/h5-7,16H,3-4H2,1-2H3,(H,15,17) |
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InChI Key | LUINDDOUWHRIPW-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 chloride
- Aryl halide
- 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
- Organochloride
- 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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6-Chloromelatonin,1TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCNC(C)=O | 2625.4 | Semi standard non polar | 33892256 | 6-Chloromelatonin,1TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCNC(C)=O | 2503.2 | Standard non polar | 33892256 | 6-Chloromelatonin,1TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCNC(C)=O | 3074.8 | Standard polar | 33892256 | 6-Chloromelatonin,1TMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C | 2526.4 | Semi standard non polar | 33892256 | 6-Chloromelatonin,1TMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C | 2555.5 | Standard non polar | 33892256 | 6-Chloromelatonin,1TMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C | 3094.6 | Standard polar | 33892256 | 6-Chloromelatonin,2TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C | 2554.5 | Semi standard non polar | 33892256 | 6-Chloromelatonin,2TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C | 2659.0 | Standard non polar | 33892256 | 6-Chloromelatonin,2TMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C | 2777.4 | Standard polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O | 2856.4 | Semi standard non polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O | 2675.8 | Standard non polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCNC(C)=O | 3109.9 | Standard polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 2764.5 | Semi standard non polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 2751.5 | Standard non polar | 33892256 | 6-Chloromelatonin,1TBDMS,isomer #2 | COC1=CC2=C(C=C1Cl)[NH]C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 3130.8 | Standard polar | 33892256 | 6-Chloromelatonin,2TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 2993.3 | Semi standard non polar | 33892256 | 6-Chloromelatonin,2TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 3028.2 | Standard non polar | 33892256 | 6-Chloromelatonin,2TBDMS,isomer #1 | COC1=CC2=C(C=C1Cl)N([Si](C)(C)C(C)(C)C)C=C2CCN(C(C)=O)[Si](C)(C)C(C)(C)C | 2937.7 | 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 - 6-Chloromelatonin GC-MS (Non-derivatized) - 70eV, Positive | splash10-006x-9270000000-d287f5121ade3b50f204 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 6-Chloromelatonin 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 - 6-Chloromelatonin 10V, Positive-QTOF | splash10-0a4i-0090000000-583da85af48c9380ebed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloromelatonin 20V, Positive-QTOF | splash10-0a4i-0090000000-0d208b4e0e1ee653b590 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloromelatonin 40V, Positive-QTOF | splash10-05di-0910000000-c396dea35331efc6321a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloromelatonin 10V, Negative-QTOF | splash10-014i-0090000000-b8b04dcba5afdf28d988 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloromelatonin 20V, Negative-QTOF | splash10-0a4i-9100000000-194d4a498645b711d151 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 6-Chloromelatonin 40V, Negative-QTOF | splash10-001i-9400000000-cb55efaa38f741cc6508 | 2021-10-12 | Wishart Lab | View Spectrum |
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