Ketcher 03082410552D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
   12.3221  -13.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4561  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900  -15.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241  -15.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7241  -14.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900  -13.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4561  -15.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1880  -15.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0541  -13.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9201  -14.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0541  -12.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580  -15.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9920  -15.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5900  -16.9532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239  -17.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  5  4  1  0     0  0
  6  5  2  0     0  0
  7  6  1  0     0  0
  3  7  2  0     0  0
  3  8  1  0     0  0
  4  8  2  0     0  0
  2  9  1  1     0  0
 11 10  1  0     0  0
 12 10  2  0     0  0
  5 13  1  0     0  0
 13 14  1  0     0  0
  4 15  1  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:229731

> <NAME>
3,4-dimethoxy-L-phenylalanine

> <DEFINITION>
A L-tyrosine derivative that is L-dopa in which the hydroxy groups at positions 3 and 4 of the phenyl ring are replaced by methoxy groups.

> <STAR>
3

> <SYNONYM>
L-veratrylglycine; DMPA; beta-(3,4-dimethoxyphenyl)-L-alanine; 3-(3,4-dimethoxyphenyl)-L-alanine; (S)-3,4-dimethoxyphenylalanine; (S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid; (2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid

> <IUPAC_NAME>
3-methoxy-O-methyl-L-tyrosine

> <FORMULA>
C11H15NO4

> <MASS>
225.244

> <MONOISOTOPIC_MASS>
225.10011

> <CHARGE>
0

> <SMILES>
COC1=CC=C(C[C@H](N)C(O)=O)C=C1OC

> <INCHI>
InChI=1S/C11H15NO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5,12H2,1-2H3,(H,13,14)/t8-/m0/s1

> <INCHIKEY>
VWTFNYVAFGYEKI-QMMMGPOBSA-N

> <CAS_REGISTRY_NUMBER>
32161-30-1

> <PUBMED_CITATION>
34882925; 36662259; 38415939

$$$$