91590842
  CDK     0902211606

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.0929    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0 
  2  9  2  0  0  0  0 
  5  3  1  1  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  2  0  0  0  0 
  6  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  ISO  1   4  13
M  ISO  1   5  13
M  ISO  1   6  13
M  ISO  1   7  13
M  ISO  1   8  13
M  ISO  1   9  13
M  ISO  1  10  13
M  ISO  1  11  13
M  ISO  1  12  13
M  END
> <ID>
CHEBI:178064

> <NAME>
Phenylalanine-13C9

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-amino-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(1,2,3-13C3)propanoic acid

> <FORMULA>
[13C]9H11NO2

> <MASS>
174.123

> <MONOISOTOPIC_MASS>
174.10917

> <CHARGE>
0

> <SMILES>
O[13C](=O)[13CH](N)[13CH2][13C]1=[13CH][13CH]=[13CH][13CH]=[13CH]1

> <INCHI>
InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1

> <INCHIKEY>
COLNVLDHVKWLRT-RIQGLZQJSA-N

$$$$