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 23:21:21 UTC |
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Update Date | 2022-09-22 17:44:20 UTC |
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HMDB ID | HMDB0246328 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-Acetamidobenzoic acid |
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Description | 4-Acetamidobenzoic acid, also known as acedoben or 4-(acetylamino)benzoate, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review a significant number of articles have been published on 4-Acetamidobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-acetamidobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Acetamidobenzoic 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 | CC(=O)NC1=CC=C(C=C1)C(O)=O InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) |
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Synonyms | Value | Source |
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4-(Acetylamino)benzoic acid | ChEBI | 4-Acetylaminobenzoic acid | ChEBI | 4-Carboxyacetanilide | ChEBI | Acedoben | ChEBI | Acedobene | ChEBI | Acedobenum | ChEBI | N-Acetyl-p-aminobenzoic acid | ChEBI | N-Acetyl-paba | ChEBI | p-Acetamidobenzoic acid | ChEBI | p-Acetoaminobenzoic acid | ChEBI | p-Acetylaminobenzoic acid | ChEBI | PARA acetamido benzoIC ACID | ChEBI | 4-(Acetylamino)benzoate | Generator | 4-Acetylaminobenzoate | Generator | N-Acetyl-p-aminobenzoate | Generator | p-Acetamidobenzoate | Generator | p-Acetoaminobenzoate | Generator | p-Acetylaminobenzoate | Generator | PARA acetamido benzoate | Generator | 4-Acetamidobenzoate | Generator | 4-Acetamidobenzoic acid, sodium salt | HMDB | Acetyl-p-aminobenzoic acid | HMDB | PACBA | HMDB | Para-acetamidobenzoic acid | HMDB | Fibroderm | HMDB |
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Chemical Formula | C9H9NO3 |
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Average Molecular Weight | 179.1727 |
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Monoisotopic Molecular Weight | 179.058243159 |
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IUPAC Name | 4-acetamidobenzoic acid |
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Traditional Name | 4-acetamidobenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NC1=CC=C(C=C1)C(O)=O |
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InChI Identifier | InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) |
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InChI Key | QCXJEYYXVJIFCE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzoic acids |
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Alternative Parents | |
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Substituents | - Benzoic acid
- Benzoyl
- Carboximidic acid
- Carboximidic acid derivative
- Carboxylic acid derivative
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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-Acetamidobenzoic acid,2TMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 1825.5 | Semi standard non polar | 33892256 | 4-Acetamidobenzoic acid,2TMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 1920.4 | Standard non polar | 33892256 | 4-Acetamidobenzoic acid,2TMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C)C=C1)[Si](C)(C)C | 2034.0 | Standard polar | 33892256 | 4-Acetamidobenzoic acid,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 2348.5 | Semi standard non polar | 33892256 | 4-Acetamidobenzoic acid,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 2349.2 | Standard non polar | 33892256 | 4-Acetamidobenzoic acid,2TBDMS,isomer #1 | CC(=O)N(C1=CC=C(C(=O)O[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C | 2307.7 | 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 - 4-Acetamidobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | splash10-01pc-3900000000-d002c6f3de57074a6091 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetamidobenzoic acid GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Acetamidobenzoic 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-Acetamidobenzoic 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-Acetamidobenzoic 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-Acetamidobenzoic 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-Acetamidobenzoic acid 10V, Positive-QTOF | splash10-01q9-0900000000-a78b22d35c0ec77adbc3 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Positive-QTOF | splash10-03di-0900000000-bc75acfdd9ed91a9dcee | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Positive-QTOF | splash10-00di-1900000000-508eea2d56b6838dd8be | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Negative-QTOF | splash10-004i-0900000000-02232e77714da553eeaa | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Negative-QTOF | splash10-003i-0900000000-96d3ce1dd752d763dad8 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Negative-QTOF | splash10-014r-2900000000-28df050afb5d81087253 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Positive-QTOF | splash10-001i-0900000000-a6d72ec4ff11d115dcec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Positive-QTOF | splash10-00dr-2900000000-7a007dedbf142d009587 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Positive-QTOF | splash10-0v4l-9500000000-81cc09d1afeb94c927ba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 10V, Negative-QTOF | splash10-004r-1900000000-bed4c7c45b2edddd7334 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 20V, Negative-QTOF | splash10-001i-3900000000-8eaf163b65f6d24a8781 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Acetamidobenzoic acid 40V, Negative-QTOF | splash10-0006-9300000000-691e0ddf06d7b382ae8e | 2021-10-12 | Wishart Lab | View Spectrum |
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