ACD/Labs06102211352D

 14 14  0  0  1  0  0  0  0  0  1 V2000
   16.7246   -5.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7246   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8764   -7.6399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5728   -7.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5728   -8.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4211   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2693   -7.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2693   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175   -6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658   -7.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175   -9.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9658   -8.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140   -9.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6622   -8.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:49336

> <NAME>
O-methyl-L-tyrosine

> <DEFINITION>
The L-enantiomer of O-methyltyrosine .

> <STAR>
3

> <SYNONYM>
4-methoxy-L-phenylalanine; (S)-2-amino-3-(4-methoxyphenyl)propionic acid; (2S)-2-amino-3-(4-methoxyphenyl)propanoic acid

> <IUPAC_NAME>
O-methyl-L-tyrosine

> <FORMULA>
C10H13NO3

> <MASS>
195.218

> <MONOISOTOPIC_MASS>
195.08954

> <CHARGE>
0

> <SMILES>
COC1=CC=C(C[C@H](N)C(O)=O)C=C1

> <INCHI>
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1

> <INCHIKEY>
GEYBMYRBIABFTA-VIFPVBQESA-N

> <CAS_REGISTRY_NUMBER>
6230-11-1

> <REAXYS_REGISTRY_NUMBER>
2212726

> <CHEMIDPLUS>
6230-11-1

> <KNAPSACK_ACCESSION>
C00051909

> <PDBECHEM_ACCESSION>
0A1

> <PUBMED_CITATION>
11560314; 12011422; 15840835; 20629198; 20837025; 25072248; 30081668; 30139255; 32569353; 33045297; 8136697; 914422

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