46780005
  CDK     1106201723

 15 14  0  0  0  0  0  0  0  0999 V2000
    4.5080   -0.0784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.5717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.3159    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 10  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4 11  2  0  0  0  0 
  5 12  2  0  0  0  0 
  7  6  1  6  0  0  0 
  6 12  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 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
M  END
> <ID>
CHEBI:165880

> <NAME>
N-Acetyl-S-(2-hydroxy-3-butenyl)cysteine

> <STAR>
2

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

> <FORMULA>
C9H15NO4S

> <MASS>
233.280

> <MONOISOTOPIC_MASS>
233.07218

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H15NO4S/c1-3-7(12)4-15-5-8(9(13)14)10-6(2)11/h3,7-8,12H,1,4-5H2,2H3,(H,10,11)(H,13,14)/t7?,8-/m0/s1

> <INCHIKEY>
FKFOCGZWTJHIGU-MQWKRIRWSA-N

$$$$