CDK     1029232203

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.1693    3.8977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3888    3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744    2.4574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    2.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242    1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.1926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0367    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8194    1.5442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9304    4.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886    2.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8696    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    1.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166    1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8971   -0.3355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2649    0.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274   -0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0686   -1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  2  0  0  0  0 
  9  6  1  0  0  0  0 
  7 10  1  1  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
 13  8  1  0  0  0  0 
  9 14  1  0  0  0  0 
  9 15  1  0  0  0  0 
  9 16  1  6  0  0  0 
 12 17  2  0  0  0  0 
 18 12  1  0  0  0  0 
 19 13  1  0  0  0  0 
 13 20  1  0  0  0  0 
 13 21  1  1  0  0  0 
 18 22  1  6  0  0  0 
 19 23  1  1  0  0  0 
 22 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 23 26  1  0  0  0  0 
 24 27  2  0  0  0  0 
 24 28  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 15  1  0  0  0  0 
 14 20  1  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:205156

> <NAME>
Guanacastepene O

> <STAR>
2

> <IUPAC_NAME>
[(4S,5R,6R,9R,12S)-12-hydroxy-6,9-dimethyl-3,14-dioxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-4-yl] acetate

> <FORMULA>
C22H28O6

> <MASS>
388.460

> <MONOISOTOPIC_MASS>
388.18859

> <CHARGE>
0

> <SMILES>
O=C1OC2=C3C(=O)[C@@H](OC(=O)C)[C@@H]([C@]3(CC[C@]4(C2=C1[C@@H](O)CC4)C)C)C(C)C

> <INCHI>
InChI=1S/C22H28O6/c1-10(2)14-19(27-11(3)23)17(25)16-18-15-13(20(26)28-18)12(24)6-7-21(15,4)8-9-22(14,16)5/h10,12,14,19,24H,6-9H2,1-5H3/t12-,14-,19-,21-,22+/m0/s1

> <INCHIKEY>
QCQNZSFRYFQBAE-PFFHRFORSA-N

$$$$