Metabolite Ketoprofen glucuronide
- Name
- Ketoprofen glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 430.4047
Monoisotopic: 430.126382302 - Chemical Formula
- C22H22O9
- InChI Key
- PBTXSZZKPHBHMA-LYFYOZKASA-N
- InChI
- 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
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-{[2-(3-benzoylphenyl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- 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
- Reactions
- Ketoprofen Ketoprofen glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 228.4693172 predictedDarkChem Lite v0.1.0 [M-H]- 189.70534 predictedDeepCCS 1.0 (2019) [M+H]+ 230.7283172 predictedDarkChem Lite v0.1.0 [M+H]+ 191.53343 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.0474172 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.13927 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010334
- ChemSpider
- 116053
- ChEBI
- 165194
- ChEMBL
- CHEMBL3526739
- Predicted Properties
Property Value Source Water Solubility 0.6 mg/mL ALOGPS logP 1.26 ALOGPS logP 1.67 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 150.59 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 104.81 m3·mol-1 Chemaxon Polarizability 42.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon