CDK    9/10/12,15:50

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.1208   -7.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6958   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -6.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -5.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6917   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8708   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -5.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5792   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167   -7.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125   -5.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -8.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -5.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7250   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -8.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -7.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -8.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042   -6.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0000   -6.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0 
  3  1  2  0  0  0  0 
  4  3  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  1  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8  7  1  0  0  0  0 
  9  2  1  0  0  0  0 
 10  7  1  0  0  0  0 
 11 18  1  0  0  0  0 
 12  5  1  0  0  0  0 
 13  4  2  0  0  0  0 
 14  6  2  0  0  0  0 
 15  8  2  0  0  0  0 
 16  3  1  0  0  0  0 
 17 12  2  0  0  0  0 
 18 17  1  0  0  0  0 
 19  9  2  0  0  0  0 
 20  8  1  0  0  0  0 
 21 10  1  0  0  0  0 
 22 20  1  0  0  0  0 
 23 10  1  0  0  0  0 
 24 10  1  0  0  0  0 
 25 16  1  0  0  0  0 
  5  2  2  0  0  0  0 
 17 19  1  0  0  0  0 
 22 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:68115

> <NAME>
Metachromin W

> <DEFINITION>
A natural product found in Thorecta reticulata. 

> <STAR>
2

> <SYNONYM>
6-[2-(2,2-Dimethyl-6-methylenecyclohexyl)ethyl]-2-methoxy-1,4-naphthoquinone

> <FORMULA>
C22H26O3

> <MASS>
338.44000

> <MONOISOTOPIC_MASS>
338.18819

> <CHARGE>
0

> <SMILES>
COC1=CC(=O)c2cc(CCC3C(=C)CCCC3(C)C)ccc2C1=O

> <INCHI>
InChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3

> <INCHIKEY>
QIXSHDMCYJRFNH-UHFFFAOYSA-N

> <PUBMED_CITATION>
21513294

$$$$