(2R)-2-[(2R)-2-azaniumylpropanamido]propanoate
  CDK    2/12/10,15:27

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.4289    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0 
  3  2  1  0  0  0  0 
  4  2  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  1  0  0  0 
  8  7  2  0  0  0  0 
  9  7  1  0  0  0  0 
  9 10  1  1  0  0  0 
 11  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
M  CHG  1   3  -1
M  CHG  1  10   1
M  END
> <ID>
CHEBI:57822

> <NAME>
D-alanyl-D-alanine zwitterion

> <DEFINITION>
A dipeptide zwitterion that is the zwitterionic form of D-alanyl-D-alanine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus.

> <STAR>
3

> <SYNONYM>
D-alanyl-D-alanine

> <IUPAC_NAME>
(2R)-2-{[(2R)-2-ammoniopropanoyl]amino}propanoate

> <FORMULA>
C6H12N2O3

> <MASS>
160.17110

> <MONOISOTOPIC_MASS>
160.08479

> <CHARGE>
0

> <SMILES>
C[C@@H]([NH3+])C(=O)N[C@H](C)C([O-])=O

> <INCHI>
InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1

> <INCHIKEY>
DEFJQIDDEAULHB-QWWZWVQMSA-N

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