Ketcher 06031612482D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   19.3899  -17.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3899  -16.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2487  -18.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1124  -16.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1124  -17.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2487  -16.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3101  -17.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3046  -16.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2487  -19.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2487  -15.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4467  -18.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4357  -16.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5210  -16.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5777  -17.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5722  -16.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1791  -18.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9813  -18.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1681  -16.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8451  -17.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7140  -18.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1846  -19.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5218  -15.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  5  2  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7 11  2  0     0  0
  8  7  1  0     0  0
  9  3  2  0     0  0
 10  6  2  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
 13  2  1  0     0  0
 14 20  1  0     0  0
 15 14  2  0     0  0
 16  7  1  0     0  0
 17  5  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 19  1  0     0  0
 21 16  1  0     0  0
  4  6  1  0     0  0
  8 12  2  0     0  0
 13 22  1  0     0  0
M  END
> <ID>
CHEBI:69703

> <NAME>
griffithane D

> <DEFINITION>
A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone which has been substituted by a methoxy group at position 5 and a 3-(4-hydroxy-3-methoxyphenyl)propyl group at position 2. It has been isolated from the stems of Combretum griffithii and has been shown to exhibit anticancer activity.

> <STAR>
3

> <IUPAC_NAME>
2-[3-(4-hydroxy-3-methoxyphenyl)propyl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <FORMULA>
C17H18O5

> <MASS>
302.322

> <MONOISOTOPIC_MASS>
302.11542

> <CHARGE>
0

> <SMILES>
C1=C(C(=O)C=C(C1=O)CCCC=2C=C(C(O)=CC2)OC)OC

> <INCHI>
InChI=1S/C17H18O5/c1-21-16-8-11(6-7-13(16)18)4-3-5-12-9-15(20)17(22-2)10-14(12)19/h6-10,18H,3-5H2,1-2H3

> <INCHIKEY>
QMDYKPDQQKWJLM-UHFFFAOYSA-N

> <PUBMED_CITATION>
21919533

$$$$