Marvin  07091316402D          

 16 16  0  0  1  0            999 V2000
   15.9244   -5.9749    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   17.3532   -5.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3532   -5.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6388   -6.3874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0677   -6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6388   -7.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4967   -6.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4967   -7.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7823   -5.9749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2111   -5.9749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.7823   -5.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5869   -3.9109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5001   -4.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8121   -4.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3977   -3.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2575   -5.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  1  1  6  0  0  0
  6  4  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  5  1  1  0  0  0
 11  9  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  1  0  0  0  0
 11 13  1  0  0  0  0
 16 13  2  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
M  CHG  2   1   1  10  -1
M  END
> <ID>
CHEBI:74388

> <NAME>
Ala-His zwitterion

> <DEFINITION>
A peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-His.

> <STAR>
3

> <SYNONYM>
L-alanyl-L-histidine zwitterion; L-alanyl-L-histidine; L-Ala-L-His zwitterion; alanylhistidine zwitterion; AH zwitterion

> <IUPAC_NAME>
(2S)-2-{[(2S)-2-azaniumylpropanoyl]amino}-3-(1H-imidazol-5-yl)propanoate

> <FORMULA>
C9H14N4O3

> <MASS>
226.23250

> <MONOISOTOPIC_MASS>
226.10659

> <CHARGE>
0

> <SMILES>
C[C@H]([NH3+])C(=O)N[C@@H](Cc1cnc[nH]1)C([O-])=O

> <INCHI>
InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)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>
XZWXFWBHYRFLEF-FSPLSTOPSA-N

> <METACYC_ACCESSION>
CPD-13401

$$$$