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 22:58:00 UTC |
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Update Date | 2021-09-26 22:54:39 UTC |
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HMDB ID | HMDB0245919 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3-Methoxybenzamide |
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Description | 3-Methoxybenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review a significant number of articles have been published on 3-Methoxybenzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methoxybenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methoxybenzamide 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/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) |
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Synonyms | Value | Source |
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3-Methoxy-benzamide | HMDB | m-Methoxybenzamide | HMDB | 3-Methoxybenzene-1-carboximidate | HMDB |
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Chemical Formula | C8H9NO2 |
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Average Molecular Weight | 151.1626 |
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Monoisotopic Molecular Weight | 151.063328537 |
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IUPAC Name | 3-methoxybenzamide |
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Traditional Name | 3-methoxybenzamide |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(=C1)C(N)=O |
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InChI Identifier | InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10) |
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InChI Key | VKPLPDIMEREJJF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido 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 | Benzamides |
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Alternative Parents | |
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Substituents | - Benzamide
- Phenoxy compound
- Anisole
- Benzoyl
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Carboxamide group
- Primary carboxylic acid amide
- Carboxylic acid derivative
- Ether
- 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 | 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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3-Methoxybenzamide,1TMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C)=C1 | 1646.5 | Semi standard non polar | 33892256 | 3-Methoxybenzamide,1TMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C)=C1 | 1654.2 | Standard non polar | 33892256 | 3-Methoxybenzamide,1TMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C)=C1 | 2008.2 | Standard polar | 33892256 | 3-Methoxybenzamide,2TMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1677.4 | Semi standard non polar | 33892256 | 3-Methoxybenzamide,2TMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1733.1 | Standard non polar | 33892256 | 3-Methoxybenzamide,2TMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C1 | 1949.4 | Standard polar | 33892256 | 3-Methoxybenzamide,1TBDMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1 | 1851.9 | Semi standard non polar | 33892256 | 3-Methoxybenzamide,1TBDMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1 | 1862.4 | Standard non polar | 33892256 | 3-Methoxybenzamide,1TBDMS,isomer #1 | COC1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C1 | 2144.7 | Standard polar | 33892256 | 3-Methoxybenzamide,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2157.8 | Semi standard non polar | 33892256 | 3-Methoxybenzamide,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2156.1 | Standard non polar | 33892256 | 3-Methoxybenzamide,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C1 | 2156.8 | 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 - 3-Methoxybenzamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zgi-2900000000-2ab8f1421f997ce8489b | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methoxybenzamide 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 - 3-Methoxybenzamide 10V, Positive-QTOF | splash10-0udi-0900000000-d9566329b25bd9e1bdc2 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 20V, Positive-QTOF | splash10-0ue9-0900000000-cf48cd58273187b42238 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 40V, Positive-QTOF | splash10-0ue9-9500000000-906b994e1dad305c66c9 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 10V, Negative-QTOF | splash10-0udi-0900000000-4b135289ad716a07d2a6 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 20V, Negative-QTOF | splash10-0zfr-1900000000-ba0593f79b8d57357822 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 40V, Negative-QTOF | splash10-0006-9100000000-81b8c5899cde7cd517b8 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 10V, Positive-QTOF | splash10-000f-6900000000-13ed2f9fc3ae1bc6c125 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 20V, Positive-QTOF | splash10-0a4u-3900000000-5775119349fb4fb64904 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 40V, Positive-QTOF | splash10-0udi-9100000000-1904b8121c4220972565 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 10V, Negative-QTOF | splash10-0zfr-0900000000-e564594735093514737a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 20V, Negative-QTOF | splash10-0a4i-2900000000-cfbae2c9ccdb84ab8c48 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxybenzamide 40V, Negative-QTOF | splash10-0006-9000000000-90726b17dc36e29c5299 | 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 | 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 | 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 | 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 | 1H NMR Spectrum (1D, 600 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 | 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 | 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 | 13C NMR Spectrum (1D, 900 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 |
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