flopropione
  CDK     0222171947

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.7124   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -1.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -3.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  2  0  0  0  0 
  1  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  9 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:31614

> <NAME>
Flopropione

> <STAR>
2

> <SYNONYM>
propiophloroglucine; propionylphloroglucinol; profenon; phloropropionone; Flopropione; ephtanon; cospanon

> <FORMULA>
C9H10O4; C9H10O4

> <MASS>
182.174

> <MONOISOTOPIC_MASS>
182.05791

> <CHARGE>
0

> <SMILES>
C(CC)(=O)C1=C(O)C=C(C=C1O)O

> <INCHI>
InChI=1S/C9H10O4/c1-2-6(11)9-7(12)3-5(10)4-8(9)13/h3-4,10,12-13H,2H2,1H3

> <INCHIKEY>
PTHLEKANMPKYDB-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2295-58-1

> <KEGG_DRUG_ACCESSION>
D01259

$$$$