Marvin  12030915512D          

 23 24  0  0  0  0            999 V2000
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   -0.1552    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9344    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969   -0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    1.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5573   -0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198   -0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 11 10  1  0  0  0  0
 12 18  1  0  0  0  0
 13  7  2  0  0  0  0
 14 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16  3  1  0  0  0  0
 17  5  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
  8  9  1  0  0  0  0
  6  5  2  0  0  0  0
M  END
> <ID>
CHEBI:168396

> <NAME>
mycophenolic acid

> <DEFINITION>
A member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:43973

> <SYNONYM>
Mycophenolsaeure; Mycophenolate; Micofenolico acido; (E)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid

> <IUPAC_NAME>
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <INN>
mycophenolic acid; acidum mycophenolicum; acido micofenolico; acide mycophenolique

> <FORMULA>
C17H20O6

> <MASS>
320.33710

> <MONOISOTOPIC_MASS>
320.12599

> <CHARGE>
0

> <SMILES>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O

> <INCHI>
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

> <INCHIKEY>
HPNSFSBZBAHARI-RUDMXATFSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
318158

> <CAS_REGISTRY_NUMBER>
24280-93-1

> <REAXYS_REGISTRY_NUMBER>
318158

> <CHEMIDPLUS>
24280-93-1

> <DRUGBANK_ACCESSION>
DB01024

> <KEGG_DRUG_ACCESSION>
D05096

> <PDBECHEM_ACCESSION>
MOA

> <WIKIPEDIA_ACCESSION>
Mycophenolic_acid

> <PUBMED_CITATION>
11272311; 15470161; 16629948; 16640327; 17482154; 17498396; 18194117; 18611107; 18996104; 19689217

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