CDK     1030232202

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  4  2  1  0  0  0  0 
  2  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  3  7  1  0  0  0  0 
  4  8  1  1  0  0  0 
  4  9  1  0  0  0  0 
  4 10  1  0  0  0  0 
  5 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
 10 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
 12 17  1  0  0  0  0 
 12 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 15 20  2  0  0  0  0 
 16 21  1  0  0  0  0 
 16 22  1  0  0  0  0 
 18 23  2  0  0  0  0 
 20 24  1  0  0  0  0 
 20 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 24 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 29 31  1  0  0  0  0 
  9 13  1  0  0  0  0 
 19 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:221442

> <NAME>
Naphthomevalin

> <STAR>
2

> <IUPAC_NAME>
(2S,3R)-3-chloro-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,5,7-trihydroxy-3-(3-methylbut-2-enyl)naphthalene-1,4-dione

> <FORMULA>
C25H31ClO5

> <MASS>
446.970

> <MONOISOTOPIC_MASS>
446.18600

> <CHARGE>
0

> <SMILES>
Cl[C@]1(C(=O)C2=C(O)C=C(O)C=C2C([C@@]1(O)C/C=C(/CCC=C(C)C)\C)=O)CC=C(C)C

> <INCHI>
InChI=1S/C25H31ClO5/c1-15(2)7-6-8-17(5)10-12-25(31)22(29)19-13-18(27)14-20(28)21(19)23(30)24(25,26)11-9-16(3)4/h7,9-10,13-14,27-28,31H,6,8,11-12H2,1-5H3/b17-10+/t24-,25-/m0/s1

> <INCHIKEY>
DRVVWOVFACYRGZ-GFNWSNCPSA-N

$$$$