Ketcher 07312316062D 1   1.00000     0.00000     0

 21 21  0     1  0            999 V2000
   17.4353  -13.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4353  -14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3073  -13.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5122  -13.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3073  -15.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5122  -15.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1792  -13.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1792  -14.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1024  -13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9743  -13.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462  -13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9743  -14.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7694  -13.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8462  -12.1573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3068  -16.1881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1727  -16.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0362  -16.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9061  -16.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0367  -15.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7740  -16.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9057  -17.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  2  0     0  0
  5  8  2  0     0  0
  7  9  1  0     0  0
 10  9  1  0     0  0
 10 11  1  0     0  0
 10 12  1  1     0  0
 11 13  1  0     0  0
 11 14  2  0     0  0
  7  8  1  0     0  0
  5 15  1  0     0  0
 15 16  1  0     0  0
 17 16  1  0     0  0
 17 18  1  0     0  0
 17 19  1  6     0  0
 18 20  1  0     0  0
 18 21  2  0     0  0
M  CHG  4  12   1  13  -1  19   1  20  -1
M  END
> <ID>
CHEBI:195517

> <NAME>
5-S-cysteinyldopa zwitterion

> <DEFINITION>
Major microspecies at pH 7.3.

> <STAR>
2

> <SYNONYM>
5-S-cysteinyldopa

> <FORMULA>
C12H16N2O6S

> <MASS>
316.330

> <MONOISOTOPIC_MASS>
316.07291

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H16N2O6S/c13-6(11(17)18)1-5-2-8(15)10(16)9(3-5)21-4-7(14)12(19)20/h2-3,6-7,15-16H,1,4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1

> <INCHIKEY>
SXISMOAILJWTID-BQBZGAKWSA-N

> <METACYC_ACCESSION>
CPD-15154

> <PUBMED_CITATION>
10952395

$$$$