Marvin  06131311512D          

 11 10  0  0  1  0            999 V2000
    2.5905   -2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   -3.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -2.6256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7331   -3.0397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616   -3.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8771   -2.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8791   -1.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5907   -3.0464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -3.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750   -3.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ID>
CHEBI:74104

> <NAME>
3-[(2-hydroxyethyl)disulfanyl]-L-alanine

> <DEFINITION>
An S-substituted L-cysteine where the S-substituent is specified as (2-hydroxyethyl)sulfane.

> <STAR>
3

> <SYNONYM>
S-(2-Hydroxyethylmercapto)-L-cysteine; cysteinemercaptoethanol disulfide

> <IUPAC_NAME>
3-[(2-hydroxyethyl)disulfanyl]-L-alanine

> <FORMULA>
C5H11NO3S2

> <MASS>
197.27600

> <MONOISOTOPIC_MASS>
197.01804

> <CHARGE>
0

> <SMILES>
N[C@@H](CSSCCO)C(O)=O

> <INCHI>
InChI=1S/C5H11NO3S2/c6-4(5(8)9)3-11-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHIKEY>
YPUBRSXDQSFQBA-BYPYZUCNSA-N

> <CAS_REGISTRY_NUMBER>
38254-63-6

> <REAXYS_REGISTRY_NUMBER>
1707531

> <CHEMIDPLUS>
38254-63-6

$$$$