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 16:07:32 UTC |
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Update Date | 2021-09-14 15:02:27 UTC |
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HMDB ID | HMDB0060924 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Suprofen S-oxide |
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Description | 2-Hydroxyibuprofen, also known as ibuprofen OH, belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. 2-Hydroxyibuprofen is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-hydroxyibuprofen can be biosynthesized from ibuprofen through the action of the enzymes cytochrome P450 3A4, cytochrome P450 2C8, cytochrome P450 2C19, and cytochrome P450 2C9. In humans, 2-hydroxyibuprofen is involved in ibuprofen metabolism pathway. A hydroxy monocarboxylic acid that is ibuprofen in which the methine proton on the isobutyl group has been replaced by a hydroxy group. |
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Structure | CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17) |
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Synonyms | Value | Source |
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2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionic acid | ChEBI | Hydroxyibuprofen | ChEBI | Ibuprofen OH | ChEBI | 2,4'-(2-Hydroxy-2-methylpropyl)phenylpropionate | Generator |
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Chemical Formula | C14H12O4S |
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Average Molecular Weight | 276.308 |
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Monoisotopic Molecular Weight | 276.045629562 |
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IUPAC Name | 2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid |
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Traditional Name | 2-[4-(1-oxo-1λ⁴-thiophene-2-carbonyl)phenyl]propanoic acid |
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CAS Registry Number | Not Available |
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SMILES | CC(C(O)=O)C1=CC=C(C=C1)C(=O)C1=CC=CS1=O |
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InChI Identifier | InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17) |
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InChI Key | BBVYLLCHKPXDCK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Phenylpropanoic acids |
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Sub Class | Not Available |
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Direct Parent | Phenylpropanoic acids |
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Alternative Parents | |
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Substituents | - 2-phenylpropanoic-acid
- P-cymene
- Aromatic monoterpenoid
- Monocyclic monoterpenoid
- Monoterpenoid
- Phenylpropane
- Monocyclic benzene moiety
- Benzenoid
- Tertiary alcohol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- 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 IndicesUnderivatizedDerivatized |
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