CDK     1030232201

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5361    1.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3797    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    0.4741    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
    2.8579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4864   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6671   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5604    1.2175    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
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3091   -0.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1285   -1.7558    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
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -1.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5932   -2.4374    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
    1.4290   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    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  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  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 
  9 15  2  0  0  0  0 
  9 16  1  0  0  0  0 
 11 17  2  0  0  0  0 
 11 18  1  0  0  0  0 
 14 19  2  0  0  0  0 
 14 20  1  0  0  0  0 
 15 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 23  2  0  0  0  0 
 19 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 24 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  8 10  1  0  0  0  0 
 12 17  1  0  0  0  0 
 15 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:216415

> <NAME>
Granulatin

> <STAR>
2

> <IUPAC_NAME>
methyl 10-ormyl-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate

> <FORMULA>
C19H16O8

> <MASS>
372.329

> <MONOISOTOPIC_MASS>
372.08452

> <CHARGE>
0

> <SMILES>
O=C1OC2=C(C(=C(C(=O)OC)C(=C2C)O)C)OC3=C1C(=CC(=C3C=O)O)C

> <INCHI>
InChI=1S/C19H16O8/c1-7-5-11(21)10(6-20)17-12(7)19(24)27-16-9(3)14(22)13(18(23)25-4)8(2)15(16)26-17/h5-6,21-22H,1-4H3

> <INCHIKEY>
HTAATVDZOHXHBE-UHFFFAOYSA-N

$$$$