CDK     1030232200

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.1435   -1.6500    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
    3.5724   -1.6500    0.0000 O   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
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    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    0.8250    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
    5.0014    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
    0.7145    0.0000    0.0000 C   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
    5.0014    0.8250    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
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159    1.2375    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
    6.4304   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.4751    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 
  4  5  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 12 16  1  0  0  0  0 
 13 17  1  0  0  0  0 
 14 18  1  0  0  0  0 
 14 19  1  0  0  0  0 
 15 20  2  0  0  0  0 
 15 21  1  0  0  0  0 
 18 22  1  0  0  0  0 
 19 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 23 25  1  0  0  0  0 
 24 26  1  0  0  0  0 
  9 12  1  0  0  0  0 
 20 23  1  0  0  0  0 
M  END
> <ID>
CHEBI:208969

> <NAME>
Spiromastol E

> <STAR>
2

> <IUPAC_NAME>
4-hydroxy-2-(4-hydroxy-2-methoxy-6-propylphenoxy)-6-propylbenzoic acid

> <FORMULA>
C20H24O6

> <MASS>
360.406

> <MONOISOTOPIC_MASS>
360.15729

> <CHARGE>
0

> <SMILES>
O=C(O)C1=C(OC2=C(OC)C=C(O)C=C2CCC)C=C(O)C=C1CCC

> <INCHI>
InChI=1S/C20H24O6/c1-4-6-12-8-14(21)10-16(18(12)20(23)24)26-19-13(7-5-2)9-15(22)11-17(19)25-3/h8-11,21-22H,4-7H2,1-3H3,(H,23,24)

> <INCHIKEY>
XHIOULPFUBIBHT-UHFFFAOYSA-N

$$$$