Marvin  04261311252D          

 19 18  0  0  1  0            999 V2000
    7.8877   -8.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8877   -9.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -8.4190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6022   -8.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4588   -8.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1733   -7.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -8.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0311   -7.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -8.8315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7456   -8.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167   -9.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746   -8.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1746   -9.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -8.4190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8890   -8.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4601   -7.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1735   -7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722   -6.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8912   -7.5878    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
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
M  END
> <ID>
CHEBI:73317

> <NAME>
Ala-Ala-Asp

> <DEFINITION>
A tripeptide composed of two L-alanyl and an L-aspartic acid residue joined in sequence.

> <STAR>
3

> <SYNONYM>
L-Ala-L-Ala-L-Asp; AAD; A-A-D

> <IUPAC_NAME>
L-alanyl-L-alanyl-L-aspartic acid

> <FORMULA>
C10H17N3O6

> <MASS>
275.25850

> <MONOISOTOPIC_MASS>
275.11174

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C10H17N3O6/c1-4(11)8(16)12-5(2)9(17)13-6(10(18)19)3-7(14)15/h4-6H,3,11H2,1-2H3,(H,12,16)(H,13,17)(H,14,15)(H,18,19)/t4-,5-,6-/m0/s1

> <INCHIKEY>
DKJPOZOEBONHFS-ZLUOBGJFSA-N

> <REAXYS_REGISTRY_NUMBER>
14710534

$$$$