Metabolite 4'-Carboxylumiracoxib glucuronide (M22)
- Name
- 4'-Carboxylumiracoxib glucuronide (M22)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 485.844
Monoisotopic: 485.088887187 - Chemical Formula
- C21H21ClFNO9
- InChI Key
- SEZLIFDZXOQYCW-DAZJWRSOSA-N
- InChI
- InChI=1S/C21H21ClFNO9/c1-8-2-3-13(24-15-11(22)6-10(25)7-12(15)23)9(4-8)5-14(26)32-21-18(29)16(27)17(28)19(33-21)20(30)31/h2-4,6-7,16-19,21,24-25,27-29H,5H2,1H3,(H,30,31)/t16-,17-,18+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-[(2-{2-[(2-chloro-6-fluoro-4-hydroxyphenyl)amino]-5-methylphenyl}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC1=CC=C(NC2=C(Cl)C=C(O)C=C2F)C(CC(=O)OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)=C1
- Reactions
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- 4'-hydroxylumiracoxib (M23) 4'-Carboxylumiracoxib glucuronide (M22)
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M25
- Lumiracoxib metabolite M25 Lumiracoxib metabolite M25 glucuronide (M20)
- 4'-hydroxylumiracoxib (M23) Lumiracoxib metabolite M9
- Lumiracoxib metabolite M9 4'-Hydroxy-5-carboxylumiracoxib (M5)
- 4'-Hydroxy-5-carboxylumiracoxib (M5) Lumiracoxib metabolite M2
- 4'-Hydroxy-5-carboxylumiracoxib (M5) Lumiracoxib metabolite M8
- Lumiracoxib metabolite M8 Lumiracoxib metabolite M4/M6
- Lumiracoxib metabolite M8 Lumiracoxib metabolite M10
- Lumiracoxib metabolite M8 Hydroxylumiracoxib metabolite M8 (M12)
- Hydroxylumiracoxib metabolite M8 (M12) Lumiracoxib metabolite M12 glucuronide (M13)
- Lumiracoxib metabolite M9 4'-Hydroxy-5-carboxylumiracoxib (M5)
- Lumiracoxib 4'-hydroxylumiracoxib (M23)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 199.62999 predictedDeepCCS 1.0 (2019) [M+H]+ 201.5254 predictedDeepCCS 1.0 (2019) [M+Na]+ 208.55495 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.478 mg/mL ALOGPS logP 2.47 ALOGPS logP 2.06 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.25 Chemaxon pKa (Strongest Basic) 0.14 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 165.78 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 110.19 m3·mol-1 Chemaxon Polarizability 44.89 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon