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Mycophenolic acid-β-D-glucuronide

CAT: 0931-T60104-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-T60104-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31528-44-6
Target
Others, Drug Metabolite
Related Pathways
Metabolism, Others
Purity
0.9979
Bioactivity
Mycophenolic acid glucuronide is the glucuronide metabolite of mycophenolic acid in human plasma.
Smiles
COc1c(C)c2COC(=O)c2c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C\C=C(/C)CCC(O)=O
Molecular Formula
C23H28O12
Molecular Weight
496.46
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Mycophenolic acid glucuronide
CAS Number31528-44-6
PubChem CID6442661
IUPAC Name(2S,3S,4S,5R,6S)-6-[[5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular FormulaC23H28O12
Molecular Weight496.5
XLogP1.1
Topological Polar Surface Area189
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count35
Formal Charge0
Complexity827
SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI
InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4+/t15-,16-,17+,20-,23+/m0/s1
InChIKey
BYFGTSAYQQIUCN-HGIHDBQLSA-N
Chemical Structure
2D Structure
2D structure of Mycophenolic acid glucuronide
CAS: 31528-44-6
CID: 6442661
Formula: C23H28O12
MW: 496.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight496.5
XLogP31.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass496.15807632
Monoisotopic Mass496.15807632
Topological Polar Surface Area189 Ų
Heavy Atom Count35
Formal Charge0
Complexity827
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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