2752054
  CDK     0216221416

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.3644    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 13  1  0  0  0  0 
  4 13  2  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  7 13  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 12  2  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:189726

> <NAME>
dihydroisoferulic acid

> <STAR>
2

> <IUPAC_NAME>
3-(3-hydroxy-4-methoxyphenyl)propanoic acid

> <FORMULA>
C10H12O4

> <MASS>
196.202

> <MONOISOTOPIC_MASS>
196.07356

> <CHARGE>
0

> <SMILES>
O(C1=C(O)C=C(CCC(O)=O)C=C1)C

> <INCHI>
InChI=1S/C10H12O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2,4,6,11H,3,5H2,1H3,(H,12,13)

> <INCHIKEY>
ZVIJTQFTLXXGJA-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
1135-15-5

> <CHEMIDPLUS>
1135-15-5

$$$$