Ketcher 04151609572D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   12.6191   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4814   -3.4401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8945   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -4.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6191   -1.9467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0320   -4.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1697   -4.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -3.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3074   -4.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8747   -4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6389   -4.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7568   -5.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4451   -4.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  6  1  2  0     0  0
  4  2  1  0     0  0
  2  5  1  0     0  0
  7  4  1  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
 11  8  1  0     0  0
 10  9  2  0     0  0
 12 10  1  0     0  0
 12 11  2  0     0  0
  5 13  1  0     0  0
  5 14  1  0     0  0
  5 15  1  0     0  0
 12 16  1  0     0  0
M  CHG  2   3  -1   5   1
M  END
> <ID>
CHEBI:90141

> <NAME>
tyrosine betaine

> <DEFINITION>
An amino acid betaine derived from tyrosine.

> <STAR>
3

> <SYNONYM>
N,N,N-trimethyltyrosine

> <IUPAC_NAME>
3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate

> <FORMULA>
C12H17NO3

> <MASS>
223.269

> <MONOISOTOPIC_MASS>
223.12084

> <CHARGE>
0

> <SMILES>
C(C(CC1=CC=C(C=C1)O)[N+](C)(C)C)([O-])=O

> <INCHI>
InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)

> <INCHIKEY>
KDVBLCRQNNLSIV-UHFFFAOYSA-N

> <PUBMED_CITATION>
20943158; 24248944

$$$$