Marvin  05171313212D          

 18 17  0  0  1  0            999 V2000
    8.4986   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4986   -7.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -6.6587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2132   -6.6587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0697   -7.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7843   -5.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6421   -5.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277   -7.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3566   -7.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9277   -7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7856   -7.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7856   -7.8962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0711   -6.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -6.6587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6411   -8.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398   -9.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3588   -7.9024    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  0  0  0  0
 16 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <ID>
CHEBI:73341

> <NAME>
Ala-Asp-Gly

> <DEFINITION>
A tripeptide composed of L-alanine, L-aspartic acid, and glycine units joined in sequence by peptide linkages.

> <STAR>
3

> <SYNONYM>
L-Ala-L-Asp-Gly; ADG; A-D-G

> <IUPAC_NAME>
L-alanyl-L-alpha-aspartylglycine

> <FORMULA>
C9H15N3O6

> <MASS>
261.23190

> <MONOISOTOPIC_MASS>
261.09609

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C9H15N3O6/c1-4(10)8(17)12-5(2-6(13)14)9(18)11-3-7(15)16/h4-5H,2-3,10H2,1H3,(H,11,18)(H,12,17)(H,13,14)(H,15,16)/t4-,5-/m0/s1

> <INCHIKEY>
KIUYPHAMDKDICO-WHFBIAKZSA-N

$$$$