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 23:23:05 UTC |
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Update Date | 2021-09-26 22:55:23 UTC |
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HMDB ID | HMDB0246358 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Aminophenylacetic acid |
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Description | 4-Aminophenylacetic acid, also known as 4-APAA, belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review a significant number of articles have been published on 4-Aminophenylacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-aminophenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Aminophenylacetic acid 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/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11) |
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Synonyms | Value | Source |
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4-Aminophenylacetate | Generator | 4-APAA | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Molecular Weight | 151.165 |
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Monoisotopic Molecular Weight | 151.063328534 |
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IUPAC Name | 2-(4-aminophenyl)acetic acid |
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Traditional Name | benzeneacetic acid, 4-amino- |
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CAS Registry Number | Not Available |
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SMILES | NC1=CC=C(CC(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11) |
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InChI Key | CSEWAUGPAQPMDC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Aniline and substituted anilines |
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Direct Parent | Aniline and substituted anilines |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- Amino acid or derivatives
- Amino acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Carbonyl group
- Hydrocarbon derivative
- Organopnictogen compound
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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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4-Aminophenylacetic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1 | 1820.5 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1 | 1716.3 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,2TMS,isomer #1 | C[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C)C=C1 | 1975.2 | Standard polar | 33892256 | 4-Aminophenylacetic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C | 1858.7 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C | 1827.4 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,2TMS,isomer #2 | C[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C | 2058.6 | Standard polar | 33892256 | 4-Aminophenylacetic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1809.0 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1818.8 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,3TMS,isomer #1 | C[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C)[Si](C)(C)C)C=C1 | 1865.6 | Standard polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2276.9 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2164.7 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)C=C1 | 2220.6 | Standard polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2340.2 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2194.1 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N(C1=CC=C(CC(=O)O)C=C1)[Si](C)(C)C(C)(C)C | 2233.5 | Standard polar | 33892256 | 4-Aminophenylacetic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2504.1 | Semi standard non polar | 33892256 | 4-Aminophenylacetic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2434.7 | Standard non polar | 33892256 | 4-Aminophenylacetic acid,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)CC1=CC=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1 | 2230.2 | 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 - 4-Aminophenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-5900000000-d051a1f8e8e725e4a681 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminophenylacetic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminophenylacetic acid GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminophenylacetic acid GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminophenylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Aminophenylacetic acid GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | 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 - 4-Aminophenylacetic acid 10V, Positive-QTOF | splash10-0zgi-0900000000-b8ab3124404df902457d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminophenylacetic acid 20V, Positive-QTOF | splash10-0a4i-1900000000-8a71c8c5abe5a555be79 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminophenylacetic acid 40V, Positive-QTOF | splash10-0a6r-9400000000-69e7cefe6018b1b73473 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminophenylacetic acid 10V, Negative-QTOF | splash10-0udi-0900000000-7fe58c8e18b2a2f5bed0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminophenylacetic acid 20V, Negative-QTOF | splash10-0a4i-0900000000-719279a001fb9dc3b5d2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Aminophenylacetic acid 40V, Negative-QTOF | splash10-0pb9-4900000000-4cf2f0a2a1b8fd76d9c9 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 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 | 1H NMR Spectrum (1D, 200 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 | 13C NMR Spectrum (1D, 300 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, 400 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, 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 | 1H NMR Spectrum (1D, 700 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, 800 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, 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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