Mrv0541 07041414582D          

 14 14  0  0  1  0            999 V2000
   11.3232   -5.3972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3232   -6.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0377   -6.6347    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.6087   -6.6347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8943   -6.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798   -6.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1798   -7.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -6.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -6.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653   -7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7509   -7.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363   -7.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6087   -7.4597    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0364   -6.2222    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
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  4 13  1  1  0  0  0
  9 14  1  0  0  0  0
M  CHG  2   3  -1  13   1
M  END
> <ID>
CHEBI:78239

> <NAME>
3-methyl-L-tyrosine zwitterion

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

> <STAR>
3

> <SYNONYM>
3-methyltyrosine zwitterion; 3-methyl-L-tyrosine; (2S)-2-ammonio-3-(4-hydroxy-3-methylphenyl)propanoate

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

> <FORMULA>
C10H13NO3

> <MASS>
195.21510

> <MONOISOTOPIC_MASS>
195.08954

> <CHARGE>
0

> <SMILES>
Cc1cc(C[C@H]([NH3+])C([O-])=O)ccc1O

> <INCHI>
InChI=1S/C10H13NO3/c1-6-4-7(2-3-9(6)12)5-8(11)10(13)14/h2-4,8,12H,5,11H2,1H3,(H,13,14)/t8-/m0/s1

> <INCHIKEY>
MQHLULPKDLJASZ-QMMMGPOBSA-N

> <METACYC_ACCESSION>
CPD-16511

> <PUBMED_CITATION>
22187429

$$$$