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 22:50:10 UTC |
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Update Date | 2021-09-26 22:54:27 UTC |
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HMDB ID | HMDB0245783 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2H-1-Benzopyran-2-one, aminomethyl- |
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Description | 2H-1-Benzopyran-2-one, aminomethyl- belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Based on a literature review very few articles have been published on 2H-1-Benzopyran-2-one, aminomethyl-. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2h-1-benzopyran-2-one, aminomethyl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2H-1-Benzopyran-2-one, aminomethyl- 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 | InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2 |
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Synonyms | Not Available |
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Chemical Formula | C10H9NO2 |
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Average Molecular Weight | 175.187 |
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Monoisotopic Molecular Weight | 175.063328534 |
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IUPAC Name | 3-(aminomethyl)-2H-chromen-2-one |
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Traditional Name | 3-(aminomethyl)chromen-2-one |
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CAS Registry Number | Not Available |
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SMILES | NCC1=CC2=CC=CC=C2OC1=O |
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InChI Identifier | InChI=1S/C10H9NO2/c11-6-8-5-7-3-1-2-4-9(7)13-10(8)12/h1-5H,6,11H2 |
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InChI Key | AUUIARVPJHGTSA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Coumarins and derivatives |
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Sub Class | Not Available |
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Direct Parent | Coumarins and derivatives |
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Alternative Parents | |
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Substituents | - Coumarin
- Benzopyran
- 1-benzopyran
- Pyranone
- Aralkylamine
- Pyran
- Benzenoid
- Heteroaromatic compound
- Lactone
- Organoheterocyclic compound
- Oxacycle
- Amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Primary aliphatic amine
- Organic oxygen compound
- 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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2H-1-Benzopyran-2-one, aminomethyl-,1TMS,isomer #1 | C[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 1992.2 | Semi standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,1TMS,isomer #1 | C[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 2054.9 | Standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,1TMS,isomer #1 | C[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 2450.6 | Standard polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C | 2125.4 | Semi standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C | 2170.2 | Standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TMS,isomer #1 | C[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C | 2365.8 | Standard polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 2202.3 | Semi standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 2215.5 | Standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC1=CC2=CC=CC=C2OC1=O | 2547.1 | Standard polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C(C)(C)C | 2525.2 | Semi standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C(C)(C)C | 2538.4 | Standard non polar | 33892256 | 2H-1-Benzopyran-2-one, aminomethyl-,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC1=CC2=CC=CC=C2OC1=O)[Si](C)(C)C(C)(C)C | 2528.3 | 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 - 2H-1-Benzopyran-2-one, aminomethyl- GC-MS (Non-derivatized) - 70eV, Positive | splash10-003r-1900000000-8467795a9e806329a416 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 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 - 2H-1-Benzopyran-2-one, aminomethyl- 10V, Positive-QTOF | splash10-004i-0900000000-ee3f87679506e5f4badc | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 20V, Positive-QTOF | splash10-0a4i-0900000000-92493ef140e143b58f3a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 40V, Positive-QTOF | splash10-0a6r-3900000000-fb6114c7bf6fdedbe278 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 10V, Negative-QTOF | splash10-00di-0900000000-509f95197cad3a50c227 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 20V, Negative-QTOF | splash10-0002-0900000000-6ea605cd8f0e8345276e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2H-1-Benzopyran-2-one, aminomethyl- 40V, Negative-QTOF | splash10-004i-0900000000-8a4f605d8e2d684b73be | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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