Ketcher 01042215012D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
   -0.5750    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    3.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2  3  2  0     0  0
  3  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  1  7  1  0     0  0
  6  8  1  0     0  0
  2  9  1  0     0  0
  3 10  1  0     0  0
  4 11  1  0     0  0
  8 12  2  0     0  0
  8 13  1  0     0  0
M  END
> <ID>
CHEBI:188925

> <NAME>
clavatol

> <STAR>
2

> <SYNONYM>
clavatol; 2',4'-dihydroxy-3',5'-dimethylacetophenone

> <FORMULA>
C10H12O3

> <MASS>
180.203

> <MONOISOTOPIC_MASS>
180.07864

> <CHARGE>
0

> <SMILES>
C=1(C(=C(C(=CC1C(=O)C)C)O)C)O

> <INCHI>
InChI=1S/C10H12O3/c1-5-4-8(7(3)11)10(13)6(2)9(5)12/h4,12-13H,1-3H3

> <INCHIKEY>
AMZNYVFIWCPUAY-UHFFFAOYSA-N

> <PUBMED_CITATION>
18317751; 30811183

$$$$