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 14:43:43 UTC |
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Update Date | 2021-09-26 23:09:44 UTC |
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HMDB ID | HMDB0255153 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Hydroxybenzamide |
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Description | Benzhydroxamic Acid, also known as benzhydroxamate, belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. Benzhydroxamic Acid is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). N-hydroxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Hydroxybenzamide 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/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) |
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Synonyms | Value | Source |
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Benzhydroxamate | Generator | N-Hydroxybenzamide | ChEMBL | Benzoyl hydroxamic acid | ChEMBL | Benzoyl hydroxamate | Generator | Benzohydroxamic acid | MeSH | Benzhydroxamic acid, monopotassium salt | MeSH | Benzhydroxamic acid, monosodium salt | MeSH | Benzhydroxamic acid, calcium salt (2:1) | MeSH | Benzhydroxamic acid | MeSH | N-Hydroxybenzenecarboximidate | Generator |
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Chemical Formula | C7H7NO2 |
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Average Molecular Weight | 137.136 |
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Monoisotopic Molecular Weight | 137.047678473 |
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IUPAC Name | N-hydroxybenzamide |
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Traditional Name | benzhydroxamic acid |
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CAS Registry Number | Not Available |
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SMILES | ONC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C7H7NO2/c9-7(8-10)6-4-2-1-3-5-6/h1-5,10H,(H,8,9) |
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InChI Key | VDEUYMSGMPQMIK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring. |
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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 and derivatives |
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Alternative Parents | |
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Substituents | - Benzoic acid or derivatives
- Benzoyl
- Hydroxamic acid
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- 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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N-Hydroxybenzamide,1TMS,isomer #1 | C[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 1464.8 | Semi standard non polar | 33892256 | N-Hydroxybenzamide,1TMS,isomer #1 | C[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 1474.2 | Standard non polar | 33892256 | N-Hydroxybenzamide,1TMS,isomer #1 | C[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 1916.7 | Standard polar | 33892256 | N-Hydroxybenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 1694.7 | Semi standard non polar | 33892256 | N-Hydroxybenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 1651.3 | Standard non polar | 33892256 | N-Hydroxybenzamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(O)C(=O)C1=CC=CC=C1 | 2052.3 | 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-Hydroxybenzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-0900000000-70a2beb6261fa0e693b6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Hydroxybenzamide 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 15V, Negative-QTOF | splash10-0006-9000000000-9b90743c050de05380b8 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 30V, Negative-QTOF | splash10-0006-9000000000-dedf4bb4ae8995cc867e | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 60V, Negative-QTOF | splash10-0006-9000000000-307d4e92a005fa9b3dca | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 45V, Negative-QTOF | splash10-0006-9000000000-fa1f8f0f472ff063e5f7 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 90V, Negative-QTOF | splash10-0006-9000000000-d031f13cbcf4bec1ec09 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - N-Hydroxybenzamide 75V, Negative-QTOF | splash10-0006-9000000000-123ed6f0f4679b9938dd | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 10V, Positive-QTOF | splash10-000i-0900000000-407445c5e8eea6046c79 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 20V, Positive-QTOF | splash10-0a4i-2900000000-87651d08fbf7fb32b97a | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 40V, Positive-QTOF | splash10-0kdi-9300000000-29597bdf85a20add3eca | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 10V, Negative-QTOF | splash10-000i-0900000000-43f6706fb6b81cd3d494 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 20V, Negative-QTOF | splash10-052r-5900000000-363b30c4a22b0eadb73b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Hydroxybenzamide 40V, Negative-QTOF | splash10-0a6r-9100000000-9f9f4fb8d1f40694d286 | 2016-08-03 | 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) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-25 | Wishart Lab | View Spectrum |
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