5374451
  CDK     0110240941

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.6500    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -1.6786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4202   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -0.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073   -1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3 15  1  0  0  0  0 
  3 19  1  0  0  0  0 
  4 13  1  0  0  0  0 
  5 19  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
 12 14  2  0  0  0  0 
 13 16  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 17  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:228897

> <NAME>
Peucedanol

> <STAR>
2

> <IUPAC_NAME>
6-(2,3-dihydroxy-3-methylbutyl)-7-hydroxychromen-2-one

> <FORMULA>
C14H16O5

> <MASS>
264.277

> <MONOISOTOPIC_MASS>
264.09977

> <CHARGE>
0

> <SMILES>
OC(C(O)CC=1C=C2C(OC(=O)C=C2)=CC1O)(C)C

> <INCHI>
InChI=1S/C14H16O5/c1-14(2,18)12(16)6-9-5-8-3-4-13(17)19-11(8)7-10(9)15/h3-5,7,12,15-16,18H,6H2,1-2H3

> <INCHIKEY>
WRTWKAQFZYXAEJ-UHFFFAOYSA-N

$$$$