Ketcher 10121617072D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
   13.9798   -7.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7089   -7.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8441   -6.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8443   -7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7090   -8.6838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5732   -7.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0594   -6.0953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9753   -5.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8890   -4.4816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880   -5.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8701   -4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3023   -7.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4375   -8.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4378   -7.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3024   -6.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1668   -7.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  4  3  1  0     0  0
  4  1  1  1     0  0
  8  7  1  0     0  0
 10  7  2  0     0  0
  3  8  1  0     0  0
 11  8  2  0     0  0
 10  9  1  0     0  0
 11  9  1  0     0  0
 14 12  1  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 14 13  1  0     0  0
 14  6  1  6     0  0
M  CHG  2   1   1  16  -1
M  END
> <ID>
CHEBI:133630

> <NAME>
His-Ala zwitterion

> <DEFINITION>
A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Ala. Major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
L-His-L-Ala zwitterion; histidylalanine zwitterion; H-A zwitterion

> <IUPAC_NAME>
(2S)-2-{[(2S)-2-azaniumyl-3-(1H-imidazol-4-yl)propanoyl]amino}propanoate

> <FORMULA>
C9H14N4O3

> <MASS>
226.233

> <MONOISOTOPIC_MASS>
226.10659

> <CHARGE>
0

> <SMILES>
[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1

> <INCHI>
InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1

> <INCHIKEY>
FRJIAZKQGSCKPQ-FSPLSTOPSA-N

$$$$