Marvin  11180814092D          

 11 11  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 11  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  2  2  0  0  0  0
 10  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:51057

> <NAME>
3-phenylpropionate

> <DEFINITION>
A monocarboxylic acid anion that is the conjugate base of 3-phenylpropionic acid, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:20187; CHEBI:20186

> <SYNONYM>
3-phenylpropanoate; 3-phenyl propionate

> <IUPAC_NAME>
3-phenylpropanoate

> <FORMULA>
C9H9O2

> <MASS>
149.16656

> <MONOISOTOPIC_MASS>
149.06080

> <CHARGE>
-1

> <SMILES>
[O-]C(=O)CCc1ccccc1

> <INCHI>
InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/p-1

> <INCHIKEY>
XMIIGOLPHOKFCH-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
4670367

> <GMELIN_REGISTRY_NUMBER>
328656

> <REAXYS_REGISTRY_NUMBER>
4670367

> <METACYC_ACCESSION>
3-PHENYLPROPIONATE

$$$$