| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-10-03 18:04:33 UTC |
|---|
| Update Date | 2020-05-11 20:25:06 UTC |
|---|
| BMDB ID | BMDB0010334 |
|---|
| Secondary Accession Numbers | |
|---|
| Metabolite Identification |
|---|
| Common Name | Ketoprofen glucuronide |
|---|
| Description | Ketoprofen glucuronide belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. Ketoprofen glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). |
|---|
| Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-D-glucopyranuronic acid | HMDB | | 1-(3-Benzoyl-alpha-methylbenzeneacetate) beta-delta-glucopyranuronic acid | HMDB | | DL-Ketoprofen glucuronide | HMDB | | (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylate | HMDB | | Ketoprofen glucuronide | MeSH |
|
|---|
| Chemical Formula | C22H22O9 |
|---|
| Average Molecular Weight | 430.4047 |
|---|
| Monoisotopic Molecular Weight | 430.126382302 |
|---|
| IUPAC Name | (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid |
|---|
| Traditional Name | ketoprofen glucuronide |
|---|
| CAS Registry Number | 76690-94-3 |
|---|
| SMILES | CC(C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(=CC=C1)C(=O)C1=CC=CC=C1 |
|---|
| InChI Identifier | InChI=1S/C22H22O9/c1-11(13-8-5-9-14(10-13)15(23)12-6-3-2-4-7-12)21(29)31-22-18(26)16(24)17(25)19(30-22)20(27)28/h2-11,16-19,22,24-26H,1H3,(H,27,28)/t11?,16-,17-,18+,19-,22-/m0/s1 |
|---|
| InChI Key | PBTXSZZKPHBHMA-LYFYOZKASA-N |
|---|
| Chemical Taxonomy |
|---|
| Description | belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Benzene and substituted derivatives |
|---|
| Sub Class | Benzophenones |
|---|
| Direct Parent | Benzophenones |
|---|
| Alternative Parents | |
|---|
| Substituents | - Benzophenone
- O-glucuronide
- 1-o-glucuronide
- Aryl-phenylketone
- Diphenylmethane
- Glucuronic acid or derivatives
- Hexose monosaccharide
- Benzoyl
- Aryl ketone
- Beta-hydroxy acid
- Dicarboxylic acid or derivatives
- Pyran
- Oxane
- Hydroxy acid
- Monosaccharide
- Carboxylic acid ester
- Secondary alcohol
- Ketone
- Organoheterocyclic compound
- Oxacycle
- Carboxylic acid
- Acetal
- Carboxylic acid derivative
- Polyol
- Alcohol
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Ontology |
|---|
| Status | Expected but not Quantified |
|---|
| Origin | |
|---|
| Biofunction | Not Available |
|---|
| Application | Not Available |
|---|
| Cellular locations | |
|---|
| Physical Properties |
|---|
| State | Solid |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9642100000-271d0e0415f0666e4ffb | View in MoNA |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive | splash10-0a59-5692025000-b73a661ad6c7f1906562 | View in MoNA |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4r-0390300000-1ae7b1d620accbcd1be2 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-0690000000-2f982c695fc5c7c3e5ae | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4r-1930000000-8d09d3f05ac295730cc9 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ug0-1292400000-9471e83a510d584ab98d | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-3491100000-5662f2dd8ee0f52b1f45 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zgl-9660000000-7c0eedebbe449316e1d5 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06s9-0391700000-175344dcece74990552e | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0790000000-c5084bf0d68e792a7f48 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-4960000000-1ddf3c82c43b304da142 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0390700000-71a4ed7620799307c1a6 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a6r-1492400000-f34eccb7fda2fa1d03b2 | View in MoNA |
|---|
| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0zfr-5290000000-9f1411ac6350cbde4289 | View in MoNA |
|---|
|
|---|
