181663
  CDK     0409211651

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.0930    1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7779    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
    2.0930   -2.3472    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   -0.6971    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
    2.8075   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.3654    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
    3.5220    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  2 12  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4 14  1  0  0  0  0 
  5 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  8 14  1  0  0  0  0 
  9 12  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
M  END
> <ID>
CHEBI:168024

> <NAME>
3-(3,4,5-trihydroxyphenyl)propanoic acid

> <STAR>
2

> <IUPAC_NAME>
3-(3,4,5-trihydroxyphenyl)propanoic acid

> <FORMULA>
C9H10O5

> <MASS>
198.174

> <MONOISOTOPIC_MASS>
198.05282

> <CHARGE>
0

> <SMILES>
OC1=CC(CCC(O)=O)=CC(O)=C1O

> <INCHI>
InChI=1S/C9H10O5/c10-6-3-5(1-2-8(12)13)4-7(11)9(6)14/h3-4,10-11,14H,1-2H2,(H,12,13)

> <INCHIKEY>
FWFVXNQOVGSSHX-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
40284-59-1

> <CHEMIDPLUS>
40284-59-1

$$$$