Marvin  08151216332D          

 31 33  0  0  0  0            999 V2000
    9.8106   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -3.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415   -3.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471   -5.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   -4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7602   -4.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   -5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631   -7.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   -7.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685   -3.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685   -6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2685   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4210   -5.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5738   -6.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7209   -5.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5682   -7.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8735   -6.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0262   -5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1788   -6.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0317   -4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3259   -5.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4730   -6.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4878   -7.5258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6397   -8.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3459   -8.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6468   -9.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3512   -9.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4717  -10.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <ID>
CHEBI:8764

> <NAME>
mycophenolate mofetil

> <DEFINITION>
A carboxylic ester resulting from the formal condensation between the carboxylic acid group of mycophenolic acid and the hydroxy group of 2-(morpholin-4-yl)ethanol. In the liver, it is metabolised to mycophenolic acid, an immunosuppressant for which it is a prodrug. It is widely used to prevent tissue rejection following organ transplants as well as for the treatment of certain autoimmune diseases.

> <STAR>
3

> <SYNONYM>
RS 61443; RS 61443; mycophenolic acid morpholinoethyl ester; MMF; 2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate

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

> <BRAND_NAME>
Cellcept

> <FORMULA>
C23H31NO7

> <MASS>
433.49470

> <MONOISOTOPIC_MASS>
433.21005

> <CHARGE>
0

> <SMILES>
COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(=O)OCCN1CCOCC1

> <INCHI>
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

> <INCHIKEY>
RTGDFNSFWBGLEC-SYZQJQIISA-N

> <CAS_REGISTRY_NUMBER>
128794-94-5

> <REAXYS_REGISTRY_NUMBER>
7500599

> <CHEMIDPLUS>
128794-94-5

> <DRUGBANK_ACCESSION>
DB00688

> <KEGG_COMPOUND_ACCESSION>
C07908

> <KEGG_DRUG_ACCESSION>
D00752

> <WIKIPEDIA_ACCESSION>
Mycophenolate_mofetil

> <PUBMED_CITATION>
11099793; 11490743; 15572389; 15992049; 16979992; 19858585; 21180633; 21710356; 22081165; 22294686; 22310598; 22417996; 22460418; 22560143; 8826401; 9274835

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