15886996
  CDK     0829231231

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.0929    0.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -0.6330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3798    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173   -1.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    0.1920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9508   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1173    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8648    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1078    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0 
  2 17  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  1  0  0  0  0 
  3 12  1  1  0  0  0 
  4  7  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 14  1  1  0  0  0 
 10 13  1  0  0  0  0 
 11 13  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:196153

> <NAME>
Macrophyllic acid A

> <STAR>
2

> <IUPAC_NAME>
(E)-3-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid

> <FORMULA>
C15H22O2

> <MASS>
234.339

> <MONOISOTOPIC_MASS>
234.16198

> <CHARGE>
0

> <SMILES>
OC(=O)\C=C\[C@H]1CC=2[C@@](CC1)(CCCC2C)C

> <INCHI>
InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1

> <INCHIKEY>
CFUISBDJXHZKJK-OBLPCYNLSA-N

$$$$