CDK    9/10/12,15:49

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.5290    1.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1102    0.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999    1.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4259   -1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554   -0.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219   -0.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434   -0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    0.7858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0555    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200   -0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6749    1.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.6096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0056    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810   -2.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -1.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7514   -2.0322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066   -1.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    0.8499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  4 13  1  1  0  0  0 
  6  7  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 14 15  2  0  0  0  0 
 17 16  1  0  0  0  0 
 17 18  1  1  0  0  0 
 16 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
  8  9  1  0  0  0  0 
  2  1  1  1  0  0  0 
  3  2  1  0  0  0  0 
 17 19  1  0  0  0  0 
 16 20  1  6  0  0  0 
  2  9  1  0  0  0  0 
  6 21  1  1  0  0  0 
  2  4  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
  7 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 25  1  0  0  0  0 
 12  8  2  0  0  0  0 
  9 26  1  6  0  0  0 
M  END
> <ID>
CHEBI:67790

> <NAME>
Blumeaene E1

> <DEFINITION>
A natural product found in Blumea balsamifera. 

> <STAR>
2

> <FORMULA>
C20H30O6

> <MASS>
366.44860

> <MONOISOTOPIC_MASS>
366.20424

> <CHARGE>
0

> <SMILES>
CC(C)[C@@H]1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@](C)(O)[C@]2(O)CCC(C)=C2C1=O

> <INCHI>
InChI=1S/C20H30O6/c1-10(2)13-9-14(25-17(22)18(5)12(4)26-18)19(6,23)20(24)8-7-11(3)15(20)16(13)21/h10,12-14,23-24H,7-9H2,1-6H3/t12-,13-,14-,18-,19+,20-/m0/s1

> <INCHIKEY>
IKMKRVIHSCZYGK-SOPFVOOMSA-N

> <PUBMED_CITATION>
21319848

$$$$