5283241
  CDK     1106201723

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.5733   -0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -3.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0582   -1.4538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5431   -0.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3908   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7257   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3637   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5130    0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707   -2.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8485   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1473    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9089   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    3.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -0.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0 
  1 18  1  0  0  0  0 
  2 12  2  0  0  0  0 
  3 18  2  0  0  0  0 
  4 20  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 12  1  0  0  0  0 
  7 17  2  0  0  0  0 
  8 14  2  0  0  0  0 
  9 15  2  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 11 15  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:165258

> <NAME>
Clavirin II

> <STAR>
2

> <IUPAC_NAME>
[(1S,5E)-1-[(Z)-oct-2-enyl]-4-oxo-5-(2-oxoethylidene)cyclopent-2-en-1-yl] acetate

> <FORMULA>
C17H22O4

> <MASS>
290.359

> <MONOISOTOPIC_MASS>
290.15181

> <CHARGE>
0

> <SMILES>
O([C@]1(C/C=C\CCCCC)/C(/C(=O)C=C1)=C\C=O)C(=O)C

> <INCHI>
InChI=1S/C17H22O4/c1-3-4-5-6-7-8-11-17(21-14(2)19)12-9-16(20)15(17)10-13-18/h7-10,12-13H,3-6,11H2,1-2H3/b8-7-,15-10-/t17-/m0/s1

> <INCHIKEY>
GQEGEZIKMJIZMB-HYNJITEOSA-N

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMFA03120026

$$$$