12038
  CDK     1019211303

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.5079    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  6  1  0  0  0  0 
  2 14  1  0  0  0  0 
  3  9  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5 11  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8 10  2  0  0  0  0 
  9 10  1  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:181310

> <NAME>
Ethyl vanillate

> <STAR>
2

> <IUPAC_NAME>
ethyl 4-hydroxy-3-methoxybenzoate

> <FORMULA>
C10H12O4

> <MASS>
196.202

> <MONOISOTOPIC_MASS>
196.07356

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H12O4/c1-3-14-10(12)7-4-5-8(11)9(6-7)13-2/h4-6,11H,3H2,1-2H3

> <INCHIKEY>
MWAYRGBWOVHDDZ-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
617-05-0

> <CHEMIDPLUS>
617-05-0

$$$$