Marvin  07311210002D          

 16 16  0  0  1  0            999 V2000
   11.7103   -3.9967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4272   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0010   -3.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7103   -4.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1374   -3.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   -3.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4272   -5.2307    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0010   -5.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3890   -4.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8144   -3.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5707   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876   -4.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2169   -4.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4755   -4.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615   -3.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   -3.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:66874

> <NAME>
carnosinate

> <DEFINITION>
An N-acyl-L-α-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group.

> <STAR>
3

> <SYNONYM>
N(alpha)-(beta-alanyl)-L-histidinate; carnosinate(1-); carnosinate anion

> <IUPAC_NAME>
(2S)-2-(beta-alanylamino)-3-(1H-imidazol-4-yl)propanoate

> <FORMULA>
C9H13N4O3

> <MASS>
225.22450

> <MONOISOTOPIC_MASS>
225.09931

> <CHARGE>
-1

> <SMILES>
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O

> <INCHI>
InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/p-1/t7-/m0/s1

> <INCHIKEY>
CQOVPNPJLQNMDC-ZETCQYMHSA-M

> <REAXYS_REGISTRY_NUMBER>
6337985

$$$$