Marvin  09261213152D          

 12 12  0  0  0  0            999 V2000
    8.0185  -10.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040  -10.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040  -11.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185  -12.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329  -11.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7329  -10.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473  -10.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1618  -10.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8763  -10.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5907  -10.8511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.8763   -9.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4473   -9.6136    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <ID>
CHEBI:68527

> <NAME>
3-ammonio-3-phenylpropanoate

> <DEFINITION>
An amino-acid zwitterion arising form transfer of a proton from the carboxy to the amino group of 3-amino-3-phenylpropanoic acid; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
beta-phenylalanine zwitterion; 3-amino-3-phenylpropanoic acid zwitterion

> <IUPAC_NAME>
3-azaniumyl-3-phenylpropanoate

> <FORMULA>
C9H11NO2

> <MASS>
165.18910

> <MONOISOTOPIC_MASS>
165.07898

> <CHARGE>
0

> <SMILES>
[NH3+]C(CC([O-])=O)c1ccccc1

> <INCHI>
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

> <INCHIKEY>
UJOYFRCOTPUKAK-UHFFFAOYSA-N

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