Mrv0541 06101411432D          

 17 17  0  0  0  0            999 V2000
    3.7362   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -2.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0217   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -3.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783   -1.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1638   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8796   -1.7888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652   -0.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3086   -1.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230   -1.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  2  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  9  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <ID>
CHEBI:78758

> <NAME>
propyl dihydroferulate

> <DEFINITION>
A carboxylic ester that is the propyl ester of dihydroferulic acid.

> <STAR>
3

> <IUPAC_NAME>
propyl 3-(4-hydroxy-3-methoxyphenyl)propanoate

> <FORMULA>
C13H18O4

> <MASS>
238.27960

> <MONOISOTOPIC_MASS>
238.12051

> <CHARGE>
0

> <SMILES>
CCCOC(=O)CCc1ccc(O)c(OC)c1

> <INCHI>
InChI=1S/C13H18O4/c1-3-8-17-13(15)7-5-10-4-6-11(14)12(9-10)16-2/h4,6,9,14H,3,5,7-8H2,1-2H3

> <INCHIKEY>
SPWKTSDNFHMAMM-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
2811999

$$$$