mycophenolic acid acyl glucuronide

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 15
Total Number of Articles : 19
PubChem 10028772
Molecular Formula

C23H28O12

SMILES

CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O

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

synonyms
  • 99043-04-6
  • mycophenolic acid acyl glucuronide
  • mycophenolic acid O-acyl-glucuronide
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Properties
Property Value
MW 496.5 g/mol
HBD 5
HBA 12
Rotatable Bond Count 9
Exact Mass 496.15807632 g/mol
Monoisotopic Mass 496.15807632 g/mol
Heavy Atom Count 35
Isotope Atom Count 0
Atom Stereo Count 5
Covalent Unit Count 1
Complexity 827
xlogp 1.6
Topological Polar Surface Area 189