Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-07-09 16:07:08 UTC |
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Update Date | 2021-09-14 15:02:27 UTC |
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HMDB ID | HMDB0060917 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4'-Hydroxyflurbiprofen |
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Description | 4'-Hydroxyflurbiprofen is a metabolite of flurbiprofen. Flurbiprofen is a member of the phenylalkanoic acid derivative family of non-steroidal anti-inflammatory drugs (NSAIDs) used to treat the inflammation and pain of arthritis. It is known by the following tradenames: Urbifen marketed by General Pharmaceuticals, Ansaid, marketed by Pfizer, Flurwood by W. Woodward and Froben, by Abbott. Flurbiprofen is also used as an active ingredient in some kinds of throat lozenges. (Wikipedia) |
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Structure | CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=C(O)C=C1 InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19) |
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Synonyms | Value | Source |
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4'-Hydroxyflurbiprofen, (R)-isomer | HMDB | 4'-Hydroxyflurbiprofen, (+-)-isomer | HMDB | 4'-Hydroxyflurbiprofen, (S)-isomer | HMDB |
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Chemical Formula | C15H13FO3 |
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Average Molecular Weight | 260.2603 |
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Monoisotopic Molecular Weight | 260.084872487 |
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IUPAC Name | 2-[3-fluoro-4-(4-hydroxyphenyl)phenyl]propanoic acid |
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Traditional Name | 2-[3-fluoro-4-(4-hydroxyphenyl)phenyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)=O)C1=CC(F)=C(C=C1)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19) |
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InChI Key | GTSMMBJBNJDFRA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
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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 | Biphenyls and derivatives |
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Direct Parent | Biphenyls and derivatives |
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Alternative Parents | |
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Substituents | - Biphenyl
- 2-phenylpropanoic-acid
- P-cymene
- Aromatic monoterpenoid
- Monoterpenoid
- Monocyclic monoterpenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Fluorobenzene
- Halobenzene
- Aryl fluoride
- Aryl halide
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Carbonyl group
- Organofluoride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organohalogen compound
- Organic oxide
- 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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4'-Hydroxyflurbiprofen,1TMS,isomer #1 | CC(C(=O)O[Si](C)(C)C)C1=CC=C(C2=CC=C(O)C=C2)C(F)=C1 | 2338.0 | Semi standard non polar | 33892256 | 4'-Hydroxyflurbiprofen,1TMS,isomer #2 | CC(C(=O)O)C1=CC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(F)=C1 | 2320.7 | Semi standard non polar | 33892256 | 4'-Hydroxyflurbiprofen,2TMS,isomer #1 | CC(C(=O)O[Si](C)(C)C)C1=CC=C(C2=CC=C(O[Si](C)(C)C)C=C2)C(F)=C1 | 2281.6 | Semi standard non polar | 33892256 | 4'-Hydroxyflurbiprofen,1TBDMS,isomer #1 | CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(O)C=C2)C(F)=C1 | 2610.2 | Semi standard non polar | 33892256 | 4'-Hydroxyflurbiprofen,1TBDMS,isomer #2 | CC(C(=O)O)C1=CC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(F)=C1 | 2586.5 | Semi standard non polar | 33892256 | 4'-Hydroxyflurbiprofen,2TBDMS,isomer #1 | CC(C(=O)O[Si](C)(C)C(C)(C)C)C1=CC=C(C2=CC=C(O[Si](C)(C)C(C)(C)C)C=C2)C(F)=C1 | 2771.8 | 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'-Hydroxyflurbiprofen GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ta-1490000000-927a3406880f865cbc34 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxyflurbiprofen GC-MS (2 TMS) - 70eV, Positive | splash10-00dr-9055000000-229f8ba903d5146ac696 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4'-Hydroxyflurbiprofen 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'-Hydroxyflurbiprofen 10V, Positive-QTOF | splash10-03dl-0090000000-ce09564d7cec50ce6a86 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 20V, Positive-QTOF | splash10-0296-0190000000-931940678b0c9a800035 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 40V, Positive-QTOF | splash10-000b-0940000000-43e9ddb21631cb9e79a1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 10V, Negative-QTOF | splash10-0a4i-0090000000-98488f1b2d87381b758e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 20V, Negative-QTOF | splash10-066r-0090000000-b43f813b0b31008e7890 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 40V, Negative-QTOF | splash10-00ku-5930000000-3eb1657bb281d5d2534c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 10V, Positive-QTOF | splash10-03di-0090000000-f5bac80d890beb85e17e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 20V, Positive-QTOF | splash10-014i-0090000000-474afebdfa0636328431 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 40V, Positive-QTOF | splash10-0002-0900000000-a9193af4f19680b201ab | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 10V, Negative-QTOF | splash10-014j-0490000000-533510fc8ed2046283ba | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 20V, Negative-QTOF | splash10-0002-0900000000-af6200cb2f579e74a78f | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4'-Hydroxyflurbiprofen 40V, Negative-QTOF | splash10-014s-0900000000-5406ae70d596955ff05b | 2021-10-12 | Wishart Lab | View Spectrum |
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