Metabolite Mycophenolic acid-acyl glucuronide
- Name
- Mycophenolic acid-acyl glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- B96732OXNA
- CAS number
- Not Available
- Weight
- Average: 496.4612
Monoisotopic: 496.15807636 - Chemical Formula
- C23H28O12
- InChI Key
- QBMSTEZXAMABFF-UEARNRKISA-N
- InChI
- InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy}oxane-2-carboxylic acid
- SMILES
- COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Mycophenolic acid Mycophenolic acid-acyl glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 244.5986389 predictedDarkChem Lite v0.1.0 [M-H]- 204.36745 predictedDeepCCS 1.0 (2019) [M+H]+ 248.2214389 predictedDarkChem Lite v0.1.0 [M+H]+ 206.19232 predictedDeepCCS 1.0 (2019) [M+Na]+ 245.3552389 predictedDarkChem Lite v0.1.0 [M+Na]+ 212.199 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060491
- ChemSpider
- 8204343
- ChEBI
- 64689
- ZINC
- ZINC000034108591
- Predicted Properties
Property Value Source Water Solubility 0.723 mg/mL ALOGPS logP 0.91 ALOGPS logP 1.58 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.26 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 189.28 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 117.53 m3·mol-1 Chemaxon Polarizability 49.24 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon