Ketcher 10121611302D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
   13.6651   -6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991   -6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651   -5.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9331   -6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7991   -7.9367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671   -6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -6.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0671   -7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2010   -8.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -6.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3350   -7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312   -6.9367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651   -8.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5310   -7.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6651   -9.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689   -8.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  2  5  1  1     0  0
  4  6  1  0     0  0
  6  7  2  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10 11  2  0     0  0
 12  1  1  0     0  0
 14 13  1  0     0  0
 15 13  2  0     0  0
  5 13  1  0     0  0
 11 16  1  0     0  0
M  END
> <ID>
CHEBI:21563

> <NAME>
N-acetyl-L-tyrosine

> <DEFINITION>
An N-acetyltyrosine in which the chiral centre has L configuration.

> <STAR>
3

> <SYNONYM>
N-Acetyltyrosine; N-Acetyl-4-hydroxyphenylalanine

> <IUPAC_NAME>
N-acetyl-L-tyrosine; (2S)-2-(acetylamino)-3-(4-hydroxyphenyl)propanoic acid

> <FORMULA>
C11H13NO4

> <MASS>
223.226

> <MONOISOTOPIC_MASS>
223.08446

> <CHARGE>
0

> <SMILES>
C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=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)/t10-/m0/s1

> <INCHIKEY>
CAHKINHBCWCHCF-JTQLQIEISA-N

> <CAS_REGISTRY_NUMBER>
537-55-3

> <REAXYS_REGISTRY_NUMBER>
2697172

> <CHEMIDPLUS>
537-55-3

> <PDBECHEM_ACCESSION>
3NF

> <PUBMED_CITATION>
11020336; 11440179; 1445836; 15777090; 21210840; 21365350; 21793504; 22770225; 23000314; 3931451; 6803462

$$$$