131837401
  CDK     1019221600

 15 15  0  0  0  0  0  0  0  0999 V2000
    4.9509   -1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  1 15  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  2  0  0  0  0 
  7 12  1  0  0  0  0 
  8 11  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 13  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:194005

> <NAME>
4-(2,4-dihydroxy-5-methoxyphenyl)butan-2-one

> <STAR>
2

> <IUPAC_NAME>
4-(2,4-dihydroxy-5-methoxyphenyl)butan-2-one

> <FORMULA>
C11H14O4

> <MASS>
210.229

> <MONOISOTOPIC_MASS>
210.08921

> <CHARGE>
0

> <SMILES>
O(C=1C=C(CCC(=O)C)C(O)=CC1O)C

> <INCHI>
InChI=1S/C11H14O4/c1-7(12)3-4-8-5-11(15-2)10(14)6-9(8)13/h5-6,13-14H,3-4H2,1-2H3

> <INCHIKEY>
XBAAKECEGNOMIB-UHFFFAOYSA-N

$$$$