Metabolite Ibuprofen glucuronide
- Name
- Ibuprofen glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 382.4049
Monoisotopic: 382.162767808 - Chemical Formula
- C19H26O8
- InChI Key
- ABOLXXZAJIAUGR-JPMMFUSZSA-N
- InChI
- InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid
- SMILES
- CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Ibuprofen Ibuprofen glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 216.7071261 predictedDarkChem Lite v0.1.0 [M-H]- 215.1595261 predictedDarkChem Lite v0.1.0 [M-H]- 182.69913 predictedDeepCCS 1.0 (2019) [M+H]+ 217.8163261 predictedDarkChem Lite v0.1.0 [M+H]+ 217.2256261 predictedDarkChem Lite v0.1.0 [M+H]+ 185.0947 predictedDeepCCS 1.0 (2019) [M+Na]+ 217.3375261 predictedDarkChem Lite v0.1.0 [M+Na]+ 214.5714261 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.28423 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0010343
- ChemSpider
- 143793
- BindingDB
- 50088514
- ChEBI
- 88735
- ChEMBL
- CHEMBL3526740
- Predicted Properties
Property Value Source Water Solubility 1.59 mg/mL ALOGPS logP 1.37 ALOGPS logP 1.9 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.4 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 133.52 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 93.03 m3·mol-1 Chemaxon Polarizability 39.42 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon