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 22:16:31 UTC |
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Update Date | 2021-09-26 22:53:30 UTC |
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HMDB ID | HMDB0245178 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(1-Pyrenyl)iodoacetamide |
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Description | N-(1-Pyrenyl)iodoacetamide, also known as 1-PIAA or N-pyrenylcarboxyamidomethyl, belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review very few articles have been published on N-(1-Pyrenyl)iodoacetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(1-pyrenyl)iodoacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(1-Pyrenyl)iodoacetamide 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 | ICC(=O)NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 InChI=1S/C18H12INO/c19-10-16(21)20-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9H,10H2,(H,20,21) |
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Synonyms | Value | Source |
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1-PIAA | HMDB | N-(1-Pyrene)iodoacetamide | HMDB | N-Pyrenylcarboxyamidomethyl | HMDB | NPCAM | HMDB |
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Chemical Formula | C18H12INO |
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Average Molecular Weight | 385.204 |
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Monoisotopic Molecular Weight | 384.99636 |
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IUPAC Name | 2-iodo-N-(pyren-1-yl)acetamide |
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Traditional Name | 2-iodo-N-(pyren-1-yl)acetamide |
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CAS Registry Number | Not Available |
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SMILES | ICC(=O)NC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4 |
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InChI Identifier | InChI=1S/C18H12INO/c19-10-16(21)20-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9H,10H2,(H,20,21) |
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InChI Key | CVEFIQVNOAJGDW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Pyrenes |
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Sub Class | Not Available |
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Direct Parent | Pyrenes |
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Alternative Parents | |
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Substituents | - Pyrene
- Phenanthrene
- Naphthalene
- N-arylamide
- Carboxamide group
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Alkyl halide
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organonitrogen compound
- Organoiodide
- Organohalogen compound
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Alkyl iodide
- Aromatic homopolycyclic compound
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Molecular Framework | Aromatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Not Available | 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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N-(1-Pyrenyl)iodoacetamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 3006.6 | Semi standard non polar | 33892256 | N-(1-Pyrenyl)iodoacetamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 2929.9 | Standard non polar | 33892256 | N-(1-Pyrenyl)iodoacetamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 3545.0 | Standard polar | 33892256 | N-(1-Pyrenyl)iodoacetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 3196.6 | Semi standard non polar | 33892256 | N-(1-Pyrenyl)iodoacetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 3136.0 | Standard non polar | 33892256 | N-(1-Pyrenyl)iodoacetamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)CI)C1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34 | 3541.3 | 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 - N-(1-Pyrenyl)iodoacetamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-1491000000-47a95fecacc66a96b520 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-(1-Pyrenyl)iodoacetamide 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 - N-(1-Pyrenyl)iodoacetamide 10V, Negative-QTOF | splash10-001i-0029000000-f83f523bb7d62b49d859 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(1-Pyrenyl)iodoacetamide 20V, Negative-QTOF | splash10-00l6-0094000000-5559793b4d662213561d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(1-Pyrenyl)iodoacetamide 40V, Negative-QTOF | splash10-00kf-0292000000-c4eaad93e73c0e00c79a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(1-Pyrenyl)iodoacetamide 10V, Positive-QTOF | splash10-000i-0009000000-b18459c576904cb19e08 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(1-Pyrenyl)iodoacetamide 20V, Positive-QTOF | splash10-014r-0095000000-b6d553490cd580d8f9bd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-(1-Pyrenyl)iodoacetamide 40V, Positive-QTOF | splash10-014i-0190000000-f621916fb4ecd4336c21 | 2021-10-12 | Wishart Lab | View Spectrum |
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