CDK     1030232200

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    2.0625    0.0000 O   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
    2.1435    0.8250    0.0000 O   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
    2.1435    0.0000    0.0000 C   0  0  1  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
    4.2870    1.2375    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
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.8250    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
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   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
    2.1435   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.6500    0.0000 C   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
    5.0014   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -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 
  5  3  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  2  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 
  7 11  1  0  0  0  0 
  7 12  1  0  0  0  0 
  8 13  1  0  0  0  0 
  9 14  2  0  0  0  0 
  9 15  1  0  0  0  0 
 10 16  2  0  0  0  0 
 10 17  1  0  0  0  0 
 13 18  1  0  0  0  0 
 13 19  2  0  0  0  0 
 15 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
  6  8  2  0  0  0  0 
 12 17  2  0  0  0  0 
 16 19  1  0  0  0  0 
M  END
> <ID>
CHEBI:205611

> <NAME>
Penicimutalidine

> <STAR>
2

> <IUPAC_NAME>
methyl (2S)-6,10,12-trihydroxy-8-methyl-4-oxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-2-carboxylate

> <FORMULA>
C15H12O7

> <MASS>
304.254

> <MONOISOTOPIC_MASS>
304.05830

> <CHARGE>
0

> <SMILES>
O=C1O[C@@H](C=2C(O)=CC(=C3C2C1=C(O)C=C3C)O)C(=O)OC

> <INCHI>
InChI=1S/C15H12O7/c1-5-3-6(16)11-12-9(5)7(17)4-8(18)10(12)13(15(20)21-2)22-14(11)19/h3-4,13,16-18H,1-2H3/t13-/m0/s1

> <INCHIKEY>
LXHREDOESZYXDT-ZDUSSCGKSA-N

$$$$