CDK     1030232203

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.7159   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -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
    6.4304    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8429   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2870    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
    6.4304   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    2.0625    0.0000 O   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
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679   -2.1435    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
    5.6053   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8429   -3.5724    0.0000 O   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 
  4  2  1  0  0  0  0 
  3  5  2  0  0  0  0 
  3  6  1  0  0  0  0 
  4  7  1  1  0  0  0 
  8  4  1  0  0  0  0 
  4  9  1  0  0  0  0 
 10  5  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  1  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  2  0  0  0  0 
 16 18  2  0  0  0  0 
 17 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 19 22  2  0  0  0  0 
 19 23  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  8  7  1  1  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:223551

> <NAME>
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

> <STAR>
2

> <IUPAC_NAME>
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid

> <FORMULA>
C19H24O6

> <MASS>
348.395

> <MONOISOTOPIC_MASS>
348.15729

> <CHARGE>
0

> <SMILES>
O=C1C(=C([C@@H](O)[C@@H]2[C@]1(O2)C/C=C(/C(=O)O)\C)CO)/C=C/C=C/CCC

> <INCHI>
InChI=1S/C19H24O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h5-9,15,17,20-21H,3-4,10-11H2,1-2H3,(H,23,24)/b6-5+,8-7+,12-9+/t15-,17-,19+/m1/s1

> <INCHIKEY>
JFPPAMKYTXBMED-QCHQCDEVSA-N

$$$$