68099
  CDK     0216221416

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.9509    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  8  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
  5  7  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  9  1  0  0  0  0 
  7 10  2  0  0  0  0 
  8  9  2  0  0  0  0 
  8 10  1  0  0  0  0 
M  END
> <ID>
CHEBI:189728

> <NAME>
2,4,6-trihydroxybenzaldehyde

> <STAR>
2

> <IUPAC_NAME>
2,4,6-trihydroxybenzaldehyde

> <FORMULA>
C7H6O4

> <MASS>
154.121

> <MONOISOTOPIC_MASS>
154.02661

> <CHARGE>
0

> <SMILES>
OC1=C(C(O)=CC(O)=C1)C=O

> <INCHI>
InChI=1S/C7H6O4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-3,9-11H

> <INCHIKEY>
BTQAJGSMXCDDAJ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
487-70-7

> <CHEMIDPLUS>
487-70-7

$$$$