CDK     1018121543

 13 14  0  0  0  0  0  0  0  0999 V2000
    6.7542    0.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4667    1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1875    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -0.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9042   -0.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3250    0.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6167    1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  2  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  1  2  0  0  0  0 
  8  4  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10  8  1  0  0  0  0 
 11  3  1  0  0  0  0 
 12  7  1  0  0  0  0 
 13 10  1  0  0  0  0 
 12 10  2  0  0  0  0 
  6  3  2  0  0  0  0 
M  END
> <ID>
CHEBI:69203

> <NAME>
3,7-dihydroxychromen-4-one

> <DEFINITION>
A natural product found in Caesalpinia sappan. 

> <STAR>
2

> <FORMULA>
C9H6O4

> <MASS>
178.14150

> <MONOISOTOPIC_MASS>
178.02661

> <CHARGE>
0

> <SMILES>
Oc1ccc2c(c1)occ(O)c2=O

> <INCHI>
InChI=1S/C9H6O4/c10-5-1-2-6-8(3-5)13-4-7(11)9(6)12/h1-4,10-11H

> <INCHIKEY>
ZZYLCDXPJISRAD-UHFFFAOYSA-N

> <PUBMED_CITATION>
21800859

$$$$