Ketcher 10081515252D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -6.1072    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9732    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    0.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2411    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3752    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    1.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5091    0.1785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7770    1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430    2.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -1.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8392   -0.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8392    1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8392   -1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  6  1  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  8  7  1  0     0  0
  8  9  1  0     0  0
  8 10  1  1     0  0
  9 11  1  0     0  0
  9 12  2  0     0  0
  4 13  1  0     0  0
  3 14  1  0     0  0
  2 15  1  0     0  0
 14 16  1  0     0  0
M  CHG  2  10   1  11  -1
M  END
> <ID>
CHEBI:87846

> <NAME>
3-hydroxy-O,5-dimethyl-L-tyrosine zwitterion

> <DEFINITION>
An amino acid zwitterion resulting from a transfer of a proton from the carboxy to the amino group of 5-hydroxy-3-methyl-O-methyl-L-tyrosine; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
5-hydroxy-3-methyl-O-methyl-L-tyrosine; 4O,5-dimethyl-3-hydroxy-L-tyrosine zwitterion; 3-OH-5-Me-OMe-Tyr; 3-hydroxy-O,5-dimethyltyrosine zwitterion; 3-hydroxy-5-methyl-O-methyltyrosine zwitterion; 3-hydroxy-4-methoxy-5-methylphenylalanine zwitterion; 3-hydroxy-4-methoxy-5-methyl-L-phenylalanine zwitterion

> <IUPAC_NAME>
(2S)-2-azaniumyl-3-(3-hydroxy-4-methoxy-5-methylphenyl)propanoate

> <FORMULA>
C11H15NO4

> <MASS>
225.242

> <MONOISOTOPIC_MASS>
225.10011

> <CHARGE>
0

> <SMILES>
C1=C(C(=C(C=C1C[C@@H](C([O-])=O)[NH3+])O)OC)C

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

> <INCHIKEY>
WCPBEUSWIVLNSK-QMMMGPOBSA-N

> <METACYC_ACCESSION>
CPD-18029

> <PUBMED_CITATION>
22187429

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