Metabolite Perindoprilat glucuronide
- Name
- Perindoprilat glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 516.5387
Monoisotopic: 516.231910004 - Chemical Formula
- C23H36N2O11
- InChI Key
- DCYRDAKXQLERQS-FQCHSDBKSA-N
- InChI
- InChI=1S/C23H36N2O11/c1-4-13(20(30)31)24-10(2)19(29)25-14-8-6-5-7-12(14)9-15(25)21(32)36-23(22(33)34)18(28)17(27)16(26)11(3)35-23/h10-18,24,26-28H,4-9H2,1-3H3,(H,30,31)(H,33,34)/t10?,11-,12+,13?,14+,15+,16-,17+,18-,23-/m1/s1
- IUPAC Name
- (2R,3R,4S,5S,6R)-2-[(2S,3aS,7aS)-1-{2-[(1-carboxypropyl)amino]propanoyl}-octahydro-1H-indole-2-carbonyloxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
- SMILES
- CCC(NC(C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O[C@@]1(O[C@H](C)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(O)=O
- Reactions
- Perindopril Perindoprilat glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 233.3957591 predictedDarkChem Lite v0.1.0 [M-H]- 210.65761 predictedDeepCCS 1.0 (2019) [M+H]+ 235.7200591 predictedDarkChem Lite v0.1.0 [M+H]+ 212.4825 predictedDeepCCS 1.0 (2019) [M+Na]+ 235.7216591 predictedDarkChem Lite v0.1.0 [M+Na]+ 218.08832 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060863
- ChemSpider
- 156622
- ChEBI
- 185721
- Predicted Properties
Property Value Source Water Solubility 4.0 mg/mL ALOGPS logP -0.33 ALOGPS logP -2.5 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 2.79 Chemaxon pKa (Strongest Basic) 7.78 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 203.16 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 118.8 m3·mol-1 Chemaxon Polarizability 50.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon