Marvin  10011211262D          

 16 16  0  0  0  0            999 V2000
   10.5753   -5.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -5.0848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1464   -5.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8608   -7.1473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175   -5.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4319   -7.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -6.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030   -7.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2898   -6.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -7.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -7.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5753   -8.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885   -7.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  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  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 12  1  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
  5 13  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <ID>
CHEBI:68561

> <NAME>
N-acetyltyrosine

> <DEFINITION>
An N-acetyl-amino acid that is tyrosine with an amine hydrogen substituted by an acetyl group.

> <STAR>
3

> <SYNONYM>
N-acetyl-DL-tyrosine; N-acetyl-4-hydroxyphenylalanine

> <IUPAC_NAME>
N-acetyltyrosine; 2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid

> <FORMULA>
C11H13NO4

> <MASS>
223.22520

> <MONOISOTOPIC_MASS>
223.08446

> <CHARGE>
0

> <SMILES>
CC(=O)NC(Cc1ccc(O)cc1)C(O)=O

> <INCHI>
InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)

> <INCHIKEY>
CAHKINHBCWCHCF-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
3206104

> <PUBMED_CITATION>
22770225

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