Mrv0541 03131511002D          

 21 21  0  0  0  0            999 V2000
    2.9236   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -0.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -0.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707   -2.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    0.4376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0619   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -0.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4892   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036   -0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4892    0.4161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7747   -1.6464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3509    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542    1.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0720    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787    2.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7831    1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    2.0905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  8  2  0  0  0  0
  3  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  6  0  0  0
  9 16  1  0  0  0  0
M  END
> <ID>
CHEBI:84296

> <NAME>
2-S-cysteinyl-DOPA

> <DEFINITION>
An L-tyrosine derivative that is L-DOPA in which the hydrogen at position 2 on the phenyl ring is replaced by a cysteinyl group. Found in the urine of patients with melanoma.

> <STAR>
3

> <SYNONYM>
2-S-cysteinyldopa; 2-S-Cysteinyldopa; 2-S-cysteinyl-3,4-dihydroxyphenylalanine

> <IUPAC_NAME>
2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxy-L-tyrosine

> <FORMULA>
C12H16N2O6S

> <MASS>
316.33000

> <MONOISOTOPIC_MASS>
316.07291

> <CHARGE>
0

> <SMILES>
N[C@@H](CSc1c(C[C@H](N)C(O)=O)ccc(O)c1O)C(O)=O

> <INCHI>
InChI=1S/C12H16N2O6S/c13-6(11(17)18)3-5-1-2-8(15)9(16)10(5)21-4-7(14)12(19)20/h1-2,6-7,15-16H,3-4,13-14H2,(H,17,18)(H,19,20)/t6-,7-/m0/s1

> <INCHIKEY>
IAGPESOLVJAEAG-BQBZGAKWSA-N

> <CAS_REGISTRY_NUMBER>
25565-17-7

> <REAXYS_REGISTRY_NUMBER>
2179160

> <CHEMIDPLUS>
25565-17-7

> <PUBMED_CITATION>
2438872; 403909; 408183; 6409012; 6784771; 891724

$$$$