Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-05-17 00:57:26 UTC |
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Update Date | 2023-02-21 17:29:56 UTC |
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HMDB ID | HMDB0060374 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methoxyanthranilate |
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Description | 3-Methoxyanthranilate belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. 3-Methoxyanthranilate is a strong basic compound (based on its pKa). 3-Methoxyanthranilate exists in all living organisms, ranging from bacteria to humans. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
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Structure | InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) |
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Synonyms | Value | Source |
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3-Methoxyanthranilic acid | Kegg | 3-Methoxyanthranilate | Generator |
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Chemical Formula | C8H9NO3 |
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Average Molecular Weight | 167.162 |
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Monoisotopic Molecular Weight | 167.058243159 |
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IUPAC Name | 2-amino-3-methoxybenzoic acid |
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Traditional Name | 2-amino-3-methoxybenzoic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC=CC(C(O)=O)=C1N |
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InChI Identifier | InChI=1S/C8H9NO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) |
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InChI Key | SXOPCLUOUFQBJV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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 | M-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - M-methoxybenzoic acid or derivatives
- Aminobenzoic acid or derivatives
- Aminobenzoic acid
- Benzoic acid
- Methoxyaniline
- Aminophenyl ether
- Anisole
- Methoxybenzene
- Aniline or substituted anilines
- Phenol ether
- Benzoyl
- Phenoxy compound
- Alkyl aryl ether
- Vinylogous amide
- Amino acid
- Amino acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Amine
- 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 | Not Available |
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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-Methoxyanthranilate,1TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N | 1688.4 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,1TMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C | 1795.9 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 1800.1 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 1810.3 | Standard non polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N[Si](C)(C)C | 2085.8 | Standard polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 1822.1 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 1902.9 | Standard non polar | 33892256 | 3-Methoxyanthranilate,2TMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C)[Si](C)(C)C | 2093.5 | Standard polar | 33892256 | 3-Methoxyanthranilate,3TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1855.9 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,3TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1894.2 | Standard non polar | 33892256 | 3-Methoxyanthranilate,3TMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C)=C1N([Si](C)(C)C)[Si](C)(C)C | 1953.9 | Standard polar | 33892256 | 3-Methoxyanthranilate,1TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N | 1955.0 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,1TBDMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N[Si](C)(C)C(C)(C)C | 2031.3 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2273.1 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2240.3 | Standard non polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N[Si](C)(C)C(C)(C)C | 2345.8 | Standard polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2305.3 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2300.2 | Standard non polar | 33892256 | 3-Methoxyanthranilate,2TBDMS,isomer #2 | COC1=CC=CC(C(=O)O)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2300.4 | Standard polar | 33892256 | 3-Methoxyanthranilate,3TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2534.7 | Semi standard non polar | 33892256 | 3-Methoxyanthranilate,3TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2471.7 | Standard non polar | 33892256 | 3-Methoxyanthranilate,3TBDMS,isomer #1 | COC1=CC=CC(C(=O)O[Si](C)(C)C(C)(C)C)=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2337.3 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (2 TMS) | splash10-0035-3930000000-3333f2b5836d47d347a1 | 2014-06-16 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methoxyanthranilate GC-EI-TOF (Non-derivatized) | splash10-0002-0970000000-864c46f5aa84823c2124 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methoxyanthranilate GC-EI-TOF (Non-derivatized) | splash10-00di-1920000000-4de2b678dbb54370c907 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized) | splash10-0035-3930000000-3333f2b5836d47d347a1 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00xr-2900000000-1bad15fb72f82f97d24e | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (1 TMS) - 70eV, Positive | splash10-00di-9630000000-01aef289201ca2ba4167 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methoxyanthranilate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methoxyanthranilate 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 - 3-Methoxyanthranilate 35V, Positive-QTOF | splash10-0udi-6900000000-8c4d2871ab7330d9ba94 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - 3-Methoxyanthranilate 35V, Negative-QTOF | splash10-0a4i-0900000000-005b2f2b5a37a6585506 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Positive-QTOF | splash10-0uxr-0900000000-09a1fea779751275fc18 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Positive-QTOF | splash10-0uk9-0900000000-0a5d93d01afc04f9ef7e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Positive-QTOF | splash10-0kor-9500000000-4e090d1386d9bea20a21 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Negative-QTOF | splash10-00xr-0900000000-4f22b013ccfbf7aa6a81 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Negative-QTOF | splash10-05fr-1900000000-bfffb27d724435112866 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Negative-QTOF | splash10-0a4i-5900000000-e3b9913b1e4873a5cb11 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Positive-QTOF | splash10-0udi-0900000000-a63a3b7a842abb237db0 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Positive-QTOF | splash10-0udi-0900000000-21c8556267c02694cdcd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Positive-QTOF | splash10-0ukc-9300000000-814ffcd5bca10e836d84 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 10V, Negative-QTOF | splash10-00xr-0900000000-7c4296663dab84d8c5e9 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 20V, Negative-QTOF | splash10-0a4i-0900000000-629eab2ac1befdf6d486 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methoxyanthranilate 40V, Negative-QTOF | splash10-0a4i-5900000000-1f3849bbc1cf0bf2f648 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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