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 01:03:22 UTC |
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Update Date | 2021-09-26 22:57:50 UTC |
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HMDB ID | HMDB0247903 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- |
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Description | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-, also known as N1-nitrosomelatonin or nomela, belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. Based on a literature review a significant number of articles have been published on Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetamide, n-[2-(5-methoxy-1-nitroso-1h-indol-3-yl)ethyl]- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 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(C=C1)N(C=C2CCNC(C)=O)N=O InChI=1S/C13H15N3O3/c1-9(17)14-6-5-10-8-16(15-18)13-4-3-11(19-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,17) |
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Synonyms | Value | Source |
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N1-Nitrosomelatonin | HMDB | NOMela | HMDB | 1-Nitrosomelatonin | HMDB |
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Chemical Formula | C13H15N3O3 |
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Average Molecular Weight | 261.281 |
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Monoisotopic Molecular Weight | 261.111341355 |
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IUPAC Name | N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]acetamide |
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Traditional Name | N-[2-(5-methoxy-1-nitrosoindol-3-yl)ethyl]acetamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(C=C1)N(C=C2CCNC(C)=O)N=O |
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InChI Identifier | InChI=1S/C13H15N3O3/c1-9(17)14-6-5-10-8-16(15-18)13-4-3-11(19-2)7-12(10)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,17) |
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InChI Key | AAFVLLXWXVZVJG-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | N-acetyl-2-arylethylamines |
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Alternative Parents | |
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Substituents | - N-acetyl-2-arylethylamine
- 3-alkylindole
- Indole
- Indole or derivatives
- Anisole
- Phenol ether
- Alkyl aryl ether
- Substituted pyrrole
- Benzenoid
- Heteroaromatic compound
- Pyrrole
- Secondary carboxylic acid amide
- Organic nitrosamine
- Organic n-nitroso compound
- Azacycle
- Organic nitroso compound
- Ether
- Organoheterocyclic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic oxide
- Carbonyl group
- Organic oxygen 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 | | 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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Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2N=O | 2429.2 | Semi standard non polar | 33892256 | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2N=O | 2738.0 | Standard non polar | 33892256 | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C)=CN2N=O | 3362.1 | Standard polar | 33892256 | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2N=O | 2644.3 | Semi standard non polar | 33892256 | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2N=O | 2925.6 | Standard non polar | 33892256 | Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]-,1TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CCN(C(C)=O)[Si](C)(C)C(C)(C)C)=CN2N=O | 3388.8 | Standard 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 - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-7290000000-09eb63f67c38285f6c63 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 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 - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 10V, Positive-QTOF | splash10-0w29-0090000000-934df73031c5cf3c6897 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 20V, Positive-QTOF | splash10-0fk9-0960000000-6e28218329d24ac3d824 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 40V, Positive-QTOF | splash10-00di-0900000000-48f8c865e9717375fe9c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 10V, Negative-QTOF | splash10-01ox-0190000000-d85fb8c89c34dfdb6e27 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 20V, Negative-QTOF | splash10-0a4i-9500000000-2e1254720cb62b2c0590 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Acetamide, N-[2-(5-methoxy-1-nitroso-1H-indol-3-yl)ethyl]- 40V, Negative-QTOF | splash10-0btc-9750000000-286ab98f83ee0561ae53 | 2021-10-12 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | details |
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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 | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | 8013806 |
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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 | 9838086 |
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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 | - Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]
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