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mycophenolic acid O-acyl-glucuronide

Go to external page http://purl.obolibrary.org/obo/CHEBI_64689

A carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid.

Term info

Label

mycophenolic acid O-acyl-glucuronide

Synonyms
  • 1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
1-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronic acid [ IUPAC ]

charge

0

formula

C23H28O12

has obo namespace

chebi_ontology

has related synonym

mycophenolic acid acyl glucuronide, mycophenolic acid-O-acyl-beta-D-glucopyranuronoside, AcMPAG, mycophenolic acid acyl-glucuronide

id

CHEBI:64689

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

inchikey

QBMSTEZXAMABFF-UEARNRKISA-N

mass

496.46120

monoisotopicmass

496.15808

smiles

COc1c(C)c2COC(=O)c2c(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