CDK     1030232202

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.2375    0.0000 C   0  0  2  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
    1.4290    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.8250    0.0000 C   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
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4750    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
    0.7144    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.3000    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 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  7 13  1  0  0  0  0 
  8 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 15 19  1  0  0  0  0 
 16 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 12 15  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END
> <ID>
CHEBI:221243

> <NAME>
8'-hydroxyzearalanone

> <STAR>
2

> <IUPAC_NAME>
(4S)-6,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione

> <FORMULA>
C18H24O6

> <MASS>
336.384

> <MONOISOTOPIC_MASS>
336.15729

> <CHARGE>
0

> <SMILES>
O=C1O[C@H](CC(O)CC(=O)CCCCCC=2C1=C(O)C=C(O)C2)C

> <INCHI>
InChI=1S/C18H24O6/c1-11-7-14(20)9-13(19)6-4-2-3-5-12-8-15(21)10-16(22)17(12)18(23)24-11/h8,10-11,14,20-22H,2-7,9H2,1H3/t11-,14?/m0/s1

> <INCHIKEY>
MCIYWNAGEOPYMI-ZSOXZCCMSA-N

$$$$