Marvin  05151310582D          

 20 19  0  0  1  0            999 V2000
    8.2158   -8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -9.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -8.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9302   -8.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -8.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -7.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3591   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -7.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -8.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0736   -8.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447   -9.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5026   -8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5026   -9.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7881   -8.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2170   -8.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158   -6.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7868   -6.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591   -9.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3591  -10.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0736   -9.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  1  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
  9  4  1  6  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 14 10  1  1  0  0  0
  6 16  1  1  0  0  0
  6 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <ID>
CHEBI:73658

> <NAME>
Thr-Asp-Gly

> <DEFINITION>
A tripeptide composed of L-threonine, L-aspartic acid, and glycine joined by a peptide linkage.

> <STAR>
3

> <SYNONYM>
TDG; T-D-G; L-Thr-L-Asp-Gly

> <IUPAC_NAME>
L-threonyl-L-alpha-aspartylglycine

> <FORMULA>
C10H17N3O7

> <MASS>
291.25790

> <MONOISOTOPIC_MASS>
291.10665

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H17N3O7/c1-4(14)8(11)10(20)13-5(2-6(15)16)9(19)12-3-7(17)18/h4-5,8,14H,2-3,11H2,1H3,(H,12,19)(H,13,20)(H,15,16)(H,17,18)/t4-,5+,8+/m1/s1

> <INCHIKEY>
JEDIEMIJYSRUBB-FOHZUACHSA-N

$$$$