Marvin  07280814072D          

 12 12  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
    0.7145    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
    0.0000   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   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  2  0  0  0  0
  3 12  1  0  0  0  0
  4  3  1  0  0  0  0
  2  5  1  0  0  0  0
  5  3  2  0  0  0  0
  6  1  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <ID>
CHEBI:28044

> <NAME>
phenylalanine

> <DEFINITION>
An aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8089; CHEBI:25984

> <SYNONYM>
phenylalanine; Phenylalanine; Phenylalanin; PHE; fenilalanina; F; DL-Phenylalanine; alpha-Amino-beta-phenylpropionic acid

> <IUPAC_NAME>
phenylalanine; 2-amino-3-phenylpropanoic acid

> <FORMULA>
C9H11NO2

> <MASS>
165.18918

> <MONOISOTOPIC_MASS>
165.07898

> <CHARGE>
0

> <SMILES>
NC(Cc1ccccc1)C(O)=O

> <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)

> <INCHIKEY>
COLNVLDHVKWLRT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1910407

> <CAS_REGISTRY_NUMBER>
150-30-1

> <GMELIN_REGISTRY_NUMBER>
50836

> <REAXYS_REGISTRY_NUMBER>
1910407

> <CHEMIDPLUS>
150-30-1

> <KEGG_COMPOUND_ACCESSION>
C02057

> <NIST_CHEMISTRY_WEBBOOK>
150-30-1

> <WIKIPEDIA_ACCESSION>
Phenylalanine

> <PUBMED_CITATION>
17439666; 22264337

$$$$