ISISHOST03240423292D 1   1.00000     0.00000 12933

 14 13  0     1  0            999 V2000
    9.5750   -5.4000    0.0000 R   0  0  0  0  0  0           0  0  0
   10.2917   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0083   -5.4000    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7250   -5.8167    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2875   -6.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7240   -6.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4422   -7.0592    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0049   -7.0575    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1571   -6.6475    0.0000 C   0  0  1  0  0  0           0  0  0
   13.8753   -7.0609    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5944   -6.6493    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8743   -7.8901    0.0000 O   0  0  0  0  0  0           0  0  0
   12.4441   -5.4009    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1500   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  4  3  1  6     0  0
  6  8  2  0     0  0
  9  7  1  6     0  0
  2  5  2  0     0  0
  9 10  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  4  6  1  0     0  0
 10 12  2  0     0  0
  1  2  1  0     0  0
  4 13  1  0     0  0
  6  7  1  0     0  0
  9 14  1  0     0  0
M  END
> <ID>
CHEBI:2456

> <NAME>
Acyl-D-Ala-D-Ala

> <STAR>
2

> <SYNONYM>
Acyl-D-Ala-D-Ala

> <FORMULA>
C7H11N2O4R

> <MASS>
187.174

> <MONOISOTOPIC_MASS>
187.07188

> <CHARGE>
0

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

> <KEGG_COMPOUND_ACCESSION>
C11757

$$$$