CDK     1030232202

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.7158   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4303    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.4750    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
    7.8592    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    4.4269    0.0000 C   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
    8.5737    3.7125    0.0000 O   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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
 10  6  1  1  0  0  0 
  7 11  1  0  0  0  0 
 12  9  1  0  0  0  0 
 13 10  1  0  0  0  0 
 11 14  2  0  0  0  0 
 12 15  1  0  0  0  0 
 12 16  1  1  0  0  0 
 17 13  1  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  1  1  0  0  0 
 14 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  1  0  0  0  0 
 20 24  2  0  0  0  0 
 22 25  1  0  0  0  0 
 22 26  1  0  0  0  0 
 22 27  1  0  0  0  0 
 24 28  1  0  0  0  0 
 25 29  2  0  0  0  0 
  7  8  1  0  0  0  0 
 10 12  1  0  0  0  0 
 17 21  1  1  0  0  0 
 23 25  1  0  0  0  0 
M  END
> <ID>
CHEBI:221286

> <NAME>
Hebetaeltin E

> <STAR>
2

> <IUPAC_NAME>
(1R,2S,7R,10R)-2,6,6,10-tetramethyl-14-[(1E,3E)-penta-1,3-dienyl]-11,13-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),14-diene-5,16-dione

> <FORMULA>
C25H32O4

> <MASS>
396.527

> <MONOISOTOPIC_MASS>
396.23006

> <CHARGE>
0

> <SMILES>
O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)=O)C)C

> <INCHI>
InChI=1S/C25H32O4/c1-6-7-8-9-16-14-18(26)17-15-20-24(4)12-11-21(27)23(2,3)19(24)10-13-25(20,5)29-22(17)28-16/h6-9,14,19-20H,10-13,15H2,1-5H3/b7-6+,9-8+/t19-,20+,24-,25+/m0/s1

> <INCHIKEY>
GVOVBHJIAABCIL-QJLSTLEISA-N

$$$$