Metabolite Mycophenolic acyl-glucuronide (AcMPAG)
- Name
- Mycophenolic acyl-glucuronide (AcMPAG)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 433.4947
Monoisotopic: 433.210052351 - Chemical Formula
- C23H31NO7
- InChI Key
- RTGDFNSFWBGLEC-SYZQJQIISA-N
- InChI
- InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
- IUPAC Name
- 2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
- SMILES
- COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
- Reactions
- Mycophenolate mofetil Mycophenolic acid glucuronide and Mycophenolic acyl-glucuronide (AcMPAG)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 226.078366 predictedDarkChem Lite v0.1.0 [M-H]- 227.719866 predictedDarkChem Lite v0.1.0 [M-H]- 198.02019 predictedDeepCCS 1.0 (2019) [M-H]- 226.078366 predictedDarkChem Lite v0.1.0 [M-H]- 227.719866 predictedDarkChem Lite v0.1.0 [M-H]- 198.02019 predictedDeepCCS 1.0 (2019) [M+H]+ 224.998766 predictedDarkChem Lite v0.1.0 [M+H]+ 228.515566 predictedDarkChem Lite v0.1.0 [M+H]+ 200.57143 predictedDeepCCS 1.0 (2019) [M+H]+ 224.998766 predictedDarkChem Lite v0.1.0 [M+H]+ 228.515566 predictedDarkChem Lite v0.1.0 [M+H]+ 200.57143 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.318466 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.132566 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.12022 predictedDeepCCS 1.0 (2019) [M+Na]+ 225.318466 predictedDarkChem Lite v0.1.0 [M+Na]+ 227.132566 predictedDarkChem Lite v0.1.0 [M+Na]+ 209.12022 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014826
- KEGG Compound
- C07908
- ChemSpider
- 4444535
- ChEBI
- 8764
- ChEMBL
- CHEMBL1456
- ZINC
- ZINC000021297660
- PharmGKB
- PA450566
- Predicted Properties
Property Value Source Water Solubility 0.095 mg/mL ALOGPS logP 2.17 ALOGPS logP 3.47 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9.76 Chemaxon pKa (Strongest Basic) 6.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 94.53 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 117.1 m3·mol-1 Chemaxon Polarizability 45.54 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