Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-06-15 18:25:34 UTC |
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Update Date | 2021-09-14 15:45:32 UTC |
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HMDB ID | HMDB0060647 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-hydroxy ketorolac |
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Description | 4-hydroxy ketorolac is a metabolite of ketorolac. Ketorolac or ketorolac tromethamine (marketed under the trademarks Toradol and Acular in the US, where generics have also been approved, and various other brand names 'Minolac' {ACI Pharmaceuticals} around the world) is a non-steroidal anti-inflammatory drug (NSAID) in the family of heterocyclic acetic acid derivatives, often used as an analgesic. Ketorolac acts by inhibiting the bodily synthesis of prostaglandins. (Wikipedia) |
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Structure | OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(O)C=C1 InChI=1S/C15H13NO4/c17-10-3-1-9(2-4-10)14(18)13-6-5-12-11(15(19)20)7-8-16(12)13/h1-6,11,17H,7-8H2,(H,19,20) |
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Synonyms | Value | Source |
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4-Hydroxyketorolac | HMDB |
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Chemical Formula | C15H13NO4 |
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Average Molecular Weight | 271.268 |
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Monoisotopic Molecular Weight | 271.084457909 |
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IUPAC Name | 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid |
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Traditional Name | 5-(4-hydroxybenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid |
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CAS Registry Number | Not Available |
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SMILES | OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H13NO4/c17-10-3-1-9(2-4-10)14(18)13-6-5-12-11(15(19)20)7-8-16(12)13/h1-6,11,17H,7-8H2,(H,19,20) |
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InChI Key | PIQMOWBWPFGZMW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Aryl-phenylketones |
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Alternative Parents | |
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Substituents | - Aryl-phenylketone
- Benzoyl
- Pyrrolizine
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Monocyclic benzene moiety
- Substituted pyrrole
- Benzenoid
- Pyrrole
- Heteroaromatic compound
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Azacycle
- Organoheterocyclic compound
- Organopnictogen compound
- Organonitrogen compound
- Organic oxide
- 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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4-hydroxy ketorolac,1TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCN2C(C(=O)C3=CC=C(O)C=C3)=CC=C12 | 2730.7 | Semi standard non polar | 33892256 | 4-hydroxy ketorolac,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C(=O)C2=CC=C3C(C(=O)O)CCN23)C=C1 | 2742.4 | Semi standard non polar | 33892256 | 4-hydroxy ketorolac,2TMS,isomer #1 | C[Si](C)(C)OC(=O)C1CCN2C(C(=O)C3=CC=C(O[Si](C)(C)C)C=C3)=CC=C12 | 2730.2 | Semi standard non polar | 33892256 | 4-hydroxy ketorolac,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCN2C(C(=O)C3=CC=C(O)C=C3)=CC=C12 | 2999.8 | Semi standard non polar | 33892256 | 4-hydroxy ketorolac,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)C2=CC=C3C(C(=O)O)CCN23)C=C1 | 3008.8 | Semi standard non polar | 33892256 | 4-hydroxy ketorolac,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC(=O)C1CCN2C(C(=O)C3=CC=C(O[Si](C)(C)C(C)(C)C)C=C3)=CC=C12 | 3226.1 | Semi standard non 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-hydroxy ketorolac GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1940000000-8ebb71ecaf4761d10dc5 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxy ketorolac GC-MS (2 TMS) - 70eV, Positive | splash10-0006-6943100000-670c828bac7c268337ff | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-hydroxy ketorolac 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 - 4-hydroxy ketorolac 10V, Positive-QTOF | splash10-0fk9-0090000000-7cbdfe138a74e1e6ec47 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 20V, Positive-QTOF | splash10-0fk9-1980000000-22071239caac841df86e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 40V, Positive-QTOF | splash10-0aec-4900000000-13a5e11f12f167606ae3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 10V, Negative-QTOF | splash10-00b9-0090000000-65e478c08ad9f752c153 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 20V, Negative-QTOF | splash10-004i-0190000000-527081ffd133e6ff3807 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 40V, Negative-QTOF | splash10-0kcu-4940000000-5de6c2d588fa15369190 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 10V, Positive-QTOF | splash10-00di-0090000000-41deed6d599254c8050f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 20V, Positive-QTOF | splash10-0udi-0290000000-b4a41dced66d06272963 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 40V, Positive-QTOF | splash10-00e9-1960000000-22c4a5da0bc1bee14021 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 10V, Negative-QTOF | splash10-00fr-0090000000-1adc776225e8319beceb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 20V, Negative-QTOF | splash10-004i-0490000000-5e3af8cc7f689e06a220 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-hydroxy ketorolac 40V, Negative-QTOF | splash10-0f6x-6950000000-fb296fa23a83cc5275cc | 2021-10-12 | Wishart Lab | View Spectrum |
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