60151919
  CDK     1106201351

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.3644    1.9058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947   -0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -1.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.5692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.5692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2223   -1.3942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789   -0.1568    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9369   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.1568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3644    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0 
  1 22  1  0  0  0  0 
 12  2  1  1  0  0  0 
  3 14  2  0  0  0  0 
  4 15  2  0  0  0  0 
  5 20  1  0  0  0  0 
  6 21  1  0  0  0  0 
  7 21  2  0  0  0  0 
 11  8  1  6  0  0  0 
  8 15  1  0  0  0  0 
  9 14  1  0  0  0  0 
 18  9  1  1  0  0  0 
 13 10  1  1  0  0  0 
 11 12  1  0  0  0  0 
 11 14  1  0  0  0  0 
 12 17  1  0  0  0  0 
 13 15  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 18 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:161115

> <NAME>
Met-Thr-Ser

> <STAR>
2

> <IUPAC_NAME>
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylsulanylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid

> <FORMULA>
C12H23N3O6S

> <MASS>
337.390

> <MONOISOTOPIC_MASS>
337.13076

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C12H23N3O6S/c1-6(17)9(11(19)14-8(5-16)12(20)21)15-10(18)7(13)3-4-22-2/h6-9,16-17H,3-5,13H2,1-2H3,(H,14,19)(H,15,18)(H,20,21)/t6-,7+,8+,9+/m1/s1

> <INCHIKEY>
GWADARYJIJDYRC-XGEHTFHBSA-N

$$$$