CDK    2/12/10,15:27

 19 19  0  0  0  0  0  0  0  0999 V2000
    8.4331   -4.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6794   -3.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -4.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399   -5.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910   -4.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765   -2.8403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -4.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8620   -4.9028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1475   -3.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1274   -4.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -4.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -5.6304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -5.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -4.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6565   -4.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -4.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940   -3.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  3  1  2  0  0  0  0 
 11  2  2  0  0  0  0 
  4  3  1  0  0  0  0 
 11  4  1  0  0  0  0 
  6  5  1  0  0  0  0 
  7  6  2  0  0  0  0 
  8  6  1  0  0  0  0 
  8  9  1  1  0  0  0 
 10  8  1  0  0  0  0 
  1 10  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 16 18  1  0  0  0  0 
 18 17  1  0  0  0  0 
 18 19  2  0  0  0  0 
M  CHG  1   5  -1
M  CHG  1   9   1
M  CHG  1  14   1
M  CHG  1  17  -1
M  END
> <ID>
CHEBI:57784

> <NAME>
2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion

> <DEFINITION>
Conjugate base of 2-[3-carboxy-3-(methylammonio)propyl]-L-histidine where both carboxy groups are anionic and both the primary and secondary amino groups are protonated; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine zwitterion; 2-(3-carboxy-3-(methylammonio)propyl)-L-histidine

> <IUPAC_NAME>
4-{4-[(2S)-2-azaniumyl-2-carboxylatoethyl]-1H-imidazol-2-yl}-2-(methylazaniumyl)butanoate

> <FORMULA>
C11H18N4O4

> <MASS>
270.28500

> <MONOISOTOPIC_MASS>
270.13281

> <CHARGE>
0

> <SMILES>
C[NH2+]C(CCc1nc(C[C@H]([NH3+])C([O-])=O)c[nH]1)C([O-])=O

> <INCHI>
InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1

> <INCHIKEY>
YBMOTEQVMANKGX-JAMMHHFISA-N

$$$$