CDK     1029232201

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.0014    0.8250    0.0000 O   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   -0.4125    0.0000 O   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
    6.4303    0.0000    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
    6.4303    0.8250    0.0000 C   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
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7246    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1620   -1.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0948    0.1903    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
    7.3411    0.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2343    1.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6468    0.8034    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  2  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 O   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 
  3  5  1  0  0  0  0 
  4  6  2  3  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  1  0  0  0  0 
 11 15  1  0  0  0  0 
 11 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 19 18  1  0  0  0  0 
 19 20  1  1  0  0  0 
 19 21  1  0  0  0  0 
 13 15  1  0  0  0  0 
 16 17  1  0  0  0  0 
M  END
> <ID>
CHEBI:202730

> <NAME>
Ficiolide K

> <STAR>
2

> <IUPAC_NAME>
(2,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl) (7R)-7-hydroxyoct-2-enoate

> <FORMULA>
C14H22O7

> <MASS>
302.323

> <MONOISOTOPIC_MASS>
302.13655

> <CHARGE>
0

> <SMILES>
O=C(OC1C(O)C2OC(C1O)CO2)C=CCCC[C@H](O)C

> <INCHI>
InChI=1S/C14H22O7/c1-8(15)5-3-2-4-6-10(16)21-13-11(17)9-7-19-14(20-9)12(13)18/h4,6,8-9,11-15,17-18H,2-3,5,7H2,1H3/t8-,9?,11?,12?,13?,14?/m1/s1

> <INCHIKEY>
VHYHVKOVKKLPQI-LLSZIJKQSA-N

$$$$