75368720
  CDK     1019211303

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7126   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636   -2.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    2.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470   -1.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3 12  2  0  0  0  0 
  4 15  2  0  0  0  0 
  5 23  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 13  1  0  0  0  0 
  7 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 16  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 15  1  0  0  0  0 
 10 17  1  0  0  0  0 
 11 19  1  0  0  0  0 
 14 21  2  0  0  0  0 
 15 18  1  0  0  0  0 
 18 22  2  0  0  0  0 
 18 24  1  0  0  0  0 
 20 22  1  0  0  0  0 
 20 23  1  0  0  0  0 
 20 25  1  0  0  0  0 
 21 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:181059

> <NAME>
(7E,11E)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,6,10-trione

> <STAR>
2

> <IUPAC_NAME>
(7E,11E)-14-ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,6,10-trione

> <FORMULA>
C20H30O5

> <MASS>
350.455

> <MONOISOTOPIC_MASS>
350.20932

> <CHARGE>
0

> <SMILES>
O1C(C(O)(C)C=CC(=O)C(C=C(C(=O)C(CC(C1=O)C)C)C)C)CC

> <INCHI>
InChI=1S/C20H30O5/c1-7-17-20(6,24)9-8-16(21)12(2)10-13(3)18(22)14(4)11-15(5)19(23)25-17/h8-10,12,14-15,17,24H,7,11H2,1-6H3/b9-8+,13-10+

> <INCHIKEY>
BIGBTKXKWUHWLH-PEGOPYGQSA-N

$$$$