CDK     0521202331

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.2298   -0.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -1.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -1.9611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9425   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -0.7297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6517   -1.5548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3611   -1.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680   -0.3158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3704    0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478    0.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6564    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3227    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0713    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462    3.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    1.9794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950   -0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -2.3757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501   -2.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5573   -3.3442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  1  0  0  0 
  1  2  1  0  0  0  0 
 11 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  2  0  0  0  0 
  7  8  1  0  0  0  0 
  9 20  2  0  0  0  0 
  8  9  1  0  0  0  0 
  6 21  1  6  0  0  0 
  9 10  1  0  0  0  0 
  3 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  3 23  1  0  0  0  0 
 10 11  1  1  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:149956

> <NAME>
Pinusolidic acid

> <STAR>
2

> <FORMULA>
C20H28O4

> <MASS>
332.440

> <MONOISOTOPIC_MASS>
332.19876

> <CHARGE>
0

> <SMILES>
C1C[C@]([C@@]2(CCC(=C)[C@@H]([C@@]2(C)C1)CCC3=CCOC3=O)[H])(C)C(=O)O

> <INCHI>
InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h9,15-16H,1,4-8,10-12H2,2-3H3,(H,22,23)/t15-,16+,19+,20-/m0/s1

> <INCHIKEY>
FHQSDRHZGCMBKG-FIYPYCPBSA-N

$$$$