Ketcher 09271611012D 1   1.00000     0.00000     0

 14 13  0     1  0            999 V2000
    9.7218   -3.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5892   -3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543   -3.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7259   -4.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4524   -3.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -3.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158   -3.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4567   -4.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236   -3.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1832   -3.9693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241   -2.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243   -5.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3286   -6.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876   -4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  1  1     0  0
  1  4  2  0     0  0
  2  5  1  0     0  0
  3  6  1  0     0  0
  5  7  1  0     0  0
  5  8  1  1     0  0
  6  9  2  0     0  0
  7 10  1  0     0  0
  7 11  2  0     0  0
 13 12  2  0     0  0
 14 12  1  0     0  0
  8 12  1  0     0  0
M  END
> <ID>
CHEBI:133430

> <NAME>
N-acetylalliin

> <DEFINITION>
An L-alanine derivative in which one of the methyl hydrogens of N-acetyl-L-alanine has been replaced by an (S)-allylsulfinyl group.

> <STAR>
3

> <IUPAC_NAME>
N-acetyl-3-[(S)-prop-2-ene-1-sulfinyl]-L-alanine

> <FORMULA>
C8H13NO4S

> <MASS>
219.260

> <MONOISOTOPIC_MASS>
219.05653

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H13NO4S/c1-3-4-14(13)5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)/t7-,14-/m0/s1

> <INCHIKEY>
CCCNUHFRBBIFHO-WJWGPLDTSA-N

$$$$