ACD/Labs06102211412D

 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  6  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:192378

> <NAME>
O-methyl-D-tyrosine

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

> <STAR>
3

> <SYNONYM>
H-D-Tyr(Me)-OH; 4-methoxy-D-phenylalanine; (R)-2-amino-3-(4-methoxyphenyl)propionic Acid; (R)-2-amino-3-(4-methoxyphenyl)propanoic acid; (2R)-2-amino-3-(4-methoxyphenyl)propanoic acid

> <IUPAC_NAME>
O-methyl-D-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-/m1/s1

> <INCHIKEY>
GEYBMYRBIABFTA-SECBINFHSA-N

> <CAS_REGISTRY_NUMBER>
39878-65-4

> <REAXYS_REGISTRY_NUMBER>
3201704

> <CHEMIDPLUS>
39878-65-4

> <PUBMED_CITATION>
385877

$$$$