CDK     1029232201

 28 28  0  0  0  0  0  0  0  0999 V2000
   11.4317    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2882    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2882   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2882   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0027   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8593    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1448   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    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
    4.2869   -0.4125    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
    4.2869   -1.2375    0.0000 C   0  0  0  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
    2.1434    0.0000    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
    0.7145    0.0000    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
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  5  7  1  1  0  0  0 
  8  5  1  0  0  0  0 
  7  9  2  0  0  0  0 
  8 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  2  0  0  0  0 
 11 14  1  0  0  0  0 
 12 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  6  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:203242

> <NAME>
Phomalactone deriv. II

> <STAR>
2

> <IUPAC_NAME>
(E)-3-[(2S,3S)-3-[(2E,4E)-4,6-dimethyldodeca-2,4-dienoyl]oxy-6-oxo-2,3-dihydropyran-2-yl]prop-2-enoic acid

> <FORMULA>
C22H30O6

> <MASS>
390.476

> <MONOISOTOPIC_MASS>
390.20424

> <CHARGE>
0

> <SMILES>
O=C1O[C@@H](/C=C/C(=O)O)[C@@H](OC(=O)/C=C/C(=C/C(CCCCCC)C)/C)C=C1

> <INCHI>
InChI=1S/C22H30O6/c1-4-5-6-7-8-16(2)15-17(3)9-13-21(25)28-19-11-14-22(26)27-18(19)10-12-20(23)24/h9-16,18-19H,4-8H2,1-3H3,(H,23,24)/b12-10+,13-9+,17-15+/t16?,18-,19-/m0/s1

> <INCHIKEY>
SZTWZPUAGRSHIP-MVUYCZRSSA-N

$$$$