Marvin  07091316322D          

 15 14  0  0  1  0            999 V2000
   10.7172   -5.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7172   -6.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028   -5.2972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4317   -5.2972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884   -5.7097    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0028   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606   -5.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606   -4.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463   -5.7097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5751   -5.7097    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1429   -6.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8559   -7.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1352   -8.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8623   -6.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5781   -8.1509    0.0000 N   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
 14 12  1  0  0  0  0
 13 12  2  0  0  0  0
 15 12  1  0  0  0  0
 14 11  1  0  0  0  0
M  CHG  2   5   1  10  -1
M  END
> <ID>
CHEBI:74387

> <NAME>
Ala-Gln zwitterion

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

> <STAR>
3

> <SYNONYM>
L-alanyl-L-glutamine zwitterion; L-alanyl-L-glutamine; L-Ala-L-Gln zwitterion; AQ zwitterion; alanylglutamine zwitterion

> <IUPAC_NAME>
(2S)-5-amino-2-{[(2S)-2-azaniumylpropanoyl]amino}-5-oxopentanoate

> <FORMULA>
C8H15N3O4

> <MASS>
217.22240

> <MONOISOTOPIC_MASS>
217.10626

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)/t4-,5-/m0/s1

> <INCHIKEY>
HJCMDXDYPOUFDY-WHFBIAKZSA-N

> <METACYC_ACCESSION>
CPD-13403

$$$$