CDK     1030232203

 16 16  0  0  0  0  0  0  0  0999 V2000
    4.4977   -1.1426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    0.2775    0.0000 O   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
    4.4657    0.9920    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
    3.6587    0.8205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8012    1.7457    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
    3.0456    1.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163    2.4132    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
    4.6519    3.1668    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
    4.1669    3.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    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 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  7  4  1  0  0  0  0 
  5  8  1  1  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  6  0  0  0 
  8 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
  5  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:224612

> <NAME>
Eutypellin A

> <STAR>
2

> <IUPAC_NAME>
(E,4E)-4-[(4S,5R)-4-hydroxy-5-[(E)-3-hydroxyprop-1-enyl]-2-oxooxolan-3-ylidene]but-2-enal

> <FORMULA>
C11H12O5

> <MASS>
224.212

> <MONOISOTOPIC_MASS>
224.06847

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C11H12O5/c12-6-2-1-4-8-10(14)9(5-3-7-13)16-11(8)15/h1-6,9-10,13-14H,7H2/b2-1+,5-3+,8-4+/t9-,10+/m1/s1

> <INCHIKEY>
CBOVMILAWSSPKZ-ISKCKYDESA-N

$$$$