CDK    2/12/10,15:28

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.3324   -3.8677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0585   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -3.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -3.4366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0358   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -0.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9173   -0.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8947   -0.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5980   -1.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913   -3.8677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0 
  4  1  1  0  0  0  0 
  3  2  2  0  0  0  0 
  5  2  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  3  1  0  0  0  0 
  8  4  1  0  0  0  0 
 11  4  1  0  0  0  0 
 10  5  1  0  0  0  0 
 24  5  2  0  0  0  0 
  9  6  2  0  0  0  0 
  8  7  1  0  0  0  0 
 14  7  1  0  0  0  0 
 10  9  1  0  0  0  0 
 17  9  1  0  0  0  0 
 23 10  2  0  0  0  0 
 12 11  2  0  0  0  0 
 13 11  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16 14  2  0  0  0  0 
 18 17  1  0  0  0  0 
 19 18  1  0  0  0  0 
 20 18  1  0  0  0  0 
 21 20  2  0  0  0  0 
 22 20  1  0  0  0  0 
M  CHG  1  13  -1
M  CHG  1  15  -1
M  CHG  1  19   1
M  CHG  1  22  -1
M  END
> <ID>
CHEBI:58778

> <NAME>
6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate

> <DEFINITION>
Dicarboxylate anion of 6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylic acid.

> <STAR>
3

> <SYNONYM>
6-(2-amino-2-carboxyethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate

> <IUPAC_NAME>
6-(2-azaniumyl-2-carboxylatoethyl)-7,8-dioxo-1,2,3,4,7,8-hexahydroquinoline-2,4-dicarboxylate

> <FORMULA>
C14H12N2O8

> <MASS>
336.25370

> <MONOISOTOPIC_MASS>
336.06046

> <CHARGE>
-2

> <SMILES>
[NH3+]C(CC1=CC2=C(NC(CC2C([O-])=O)C([O-])=O)C(=O)C1=O)C([O-])=O

> <INCHI>
InChI=1S/C14H14N2O8/c15-7(13(21)22)2-4-1-5-6(12(19)20)3-8(14(23)24)16-9(5)11(18)10(4)17/h1,6-8,16H,2-3,15H2,(H,19,20)(H,21,22)(H,23,24)/p-2

> <INCHIKEY>
UMYDVEVERVKIFT-UHFFFAOYSA-L

$$$$