Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-06 15:00:44 UTC |
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Update Date | 2020-02-26 21:39:19 UTC |
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HMDB ID | HMDB0013988 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | N-Deschlorobenzoyl indomethacin |
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Description | N-Deschlorobenzoyl indomethacin, also known as DBI or 5-methoxy-methylindoleacetic acid, belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. Based on a literature review a significant number of articles have been published on N-Deschlorobenzoyl indomethacin. |
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Structure | COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1 InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15) |
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Synonyms | Value | Source |
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(Des-4-chlorobenzoyl)indomethacin | HMDB | DBI | HMDB | Deschlorobenzoylindomethacin | HMDB | 5-Methoxy-methylindoleacetic acid | HMDB | 2-(5-Methoxy-2-methyl-1H-indol-3-yl)acetate | HMDB | 5-Methoxy-2-methyl-3-indoleacetic acid | HMDB | 5-Methoxy-2-methyl-3-indoleacetate | HMDB |
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Chemical Formula | C12H13NO3 |
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Average Molecular Weight | 219.2365 |
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Monoisotopic Molecular Weight | 219.089543287 |
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IUPAC Name | 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid |
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Traditional Name | (5-methoxy-2-methyl-1H-indol-3-yl)acetic acid |
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CAS Registry Number | Not Available |
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SMILES | COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1 |
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InChI Identifier | InChI=1S/C12H13NO3/c1-7-9(6-12(14)15)10-5-8(16-2)3-4-11(10)13-7/h3-5,13H,6H2,1-2H3,(H,14,15) |
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InChI Key | TXWGINUZLBAKDF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indole-3-acetic acid derivatives. Indole-3-acetic acid derivatives are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Indolyl carboxylic acids and derivatives |
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Direct Parent | Indole-3-acetic acid derivatives |
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Alternative Parents | |
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Substituents | - Indole-3-acetic acid derivative
- 3-alkylindole
- Indole
- Anisole
- Alkyl aryl ether
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Ether
- Monocarboxylic acid or derivatives
- Azacycle
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Carbonyl group
- Organonitrogen compound
- Organooxygen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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-Deschlorobenzoyl indomethacin,1TMS,isomer #1 | COC1=CC=C2[NH]C(C)=C(CC(=O)O[Si](C)(C)C)C2=C1 | 2153.1 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,1TMS,isomer #2 | COC1=CC=C2C(=C1)C(CC(=O)O)=C(C)N2[Si](C)(C)C | 2298.7 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C)=C(C)N2[Si](C)(C)C | 2264.7 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C)=C(C)N2[Si](C)(C)C | 2160.7 | Standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C)=C(C)N2[Si](C)(C)C | 2437.9 | Standard polar | 33892256 | N-Deschlorobenzoyl indomethacin,1TBDMS,isomer #1 | COC1=CC=C2[NH]C(C)=C(CC(=O)O[Si](C)(C)C(C)(C)C)C2=C1 | 2403.3 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,1TBDMS,isomer #2 | COC1=CC=C2C(=C1)C(CC(=O)O)=C(C)N2[Si](C)(C)C(C)(C)C | 2469.2 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C | 2653.1 | Semi standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C | 2595.6 | Standard non polar | 33892256 | N-Deschlorobenzoyl indomethacin,2TBDMS,isomer #1 | COC1=CC=C2C(=C1)C(CC(=O)O[Si](C)(C)C(C)(C)C)=C(C)N2[Si](C)(C)C(C)(C)C | 2646.8 | 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 - N-Deschlorobenzoyl indomethacin GC-MS (Non-derivatized) - 70eV, Positive | splash10-0g6r-1930000000-c902052d62113a2bd761 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Deschlorobenzoyl indomethacin GC-MS (1 TMS) - 70eV, Positive | splash10-00fr-9450000000-20eed150b22817573dc8 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Deschlorobenzoyl indomethacin GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Deschlorobenzoyl indomethacin 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 - N-Deschlorobenzoyl indomethacin 10V, Positive-QTOF | splash10-0fk9-0490000000-1b6deba39ddb200d9630 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 20V, Positive-QTOF | splash10-00di-0920000000-1bd60de0b34548e151ba | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 40V, Positive-QTOF | splash10-06yo-0900000000-cd0848a732e4440898d7 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 10V, Negative-QTOF | splash10-014i-0590000000-adb7e0d176d49d9314ec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 20V, Negative-QTOF | splash10-01b9-0970000000-1a706f68bf9e2ef7d2af | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 40V, Negative-QTOF | splash10-0pb9-1910000000-96d4d8083944929c5985 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 10V, Positive-QTOF | splash10-00di-0920000000-a734885077ff73c55646 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 20V, Positive-QTOF | splash10-00di-0900000000-925c26cea4d102697a13 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 40V, Positive-QTOF | splash10-0006-0900000000-ee0e85ff60928e828063 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 10V, Negative-QTOF | splash10-00di-0910000000-3e0cbfd5ef74b48932a1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 20V, Negative-QTOF | splash10-0ab9-0900000000-a7fa463a4f3dad8fbca5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Deschlorobenzoyl indomethacin 40V, Negative-QTOF | splash10-0a4i-0900000000-5cdf26ac94b470037139 | 2021-09-25 | Wishart Lab | View Spectrum |
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