119083
  CDK     1106201723

 14 13  0  0  0  0  0  0  0  0999 V2000
    4.5080    0.2558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0 
  1  9  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 12  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5 13  2  0  0  0  0 
  7  6  1  6  0  0  0 
  6 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7 11  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 12  1  0  0  0  0 
 13 14  1  0  0  0  0 
M  END
> <ID>
CHEBI:165884

> <NAME>
N-Acetyl-S- (3-hydroxypropyl)-cysteine

> <STAR>
2

> <IUPAC_NAME>
(2R)-2-acetamido-3-(3-hydroxypropylsulanyl)propanoic acid

> <FORMULA>
C8H15NO4S

> <MASS>
221.270

> <MONOISOTOPIC_MASS>
221.07218

> <CHARGE>
0

> <SMILES>
S(C[C@H](NC(=O)C)C(O)=O)CCCO

> <INCHI>
InChI=1S/C8H15NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h7,10H,2-5H2,1H3,(H,9,11)(H,12,13)/t7-/m0/s1

> <INCHIKEY>
FMWPQZPFBAHHMB-ZETCQYMHSA-N

> <CAS_REGISTRY_NUMBER>
23127-40-4

> <CHEMIDPLUS>
23127-40-4

$$$$