CDK    2/12/10,15:28

 16 16  0  0  0  0  0  0  0  0999 V2000
    7.8916   -7.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8916   -6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6047   -7.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -6.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -7.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -8.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3136   -7.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558   -6.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1647   -5.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302   -7.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3136   -6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8813   -4.8607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0302   -8.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392   -7.3277    0.0000 O   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  2  0  0  0  0 
  3  6  1  0  0  0  0 
  3  7  1  6  0  0  0 
  4  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 10  1  0  0  0  0 
  8 11  1  0  0  0  0 
  8 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 10 14  2  0  0  0  0 
 11 15  1  0  0  0  0 
 11 16  2  0  0  0  0 
  6  9  2  0  0  0  0 
M  CHG  1   7   1
M  CHG  1  13  -1
M  CHG  1  15  -1
M  END
> <ID>
CHEBI:58406

> <NAME>
4-amino-4-deoxychorismate(1-)

> <DEFINITION>
A dicarboxylic acid monoanion that is the conjugate base of 4-amino-4-deoxychorismic acid.

> <STAR>
3

> <SYNONYM>
4-amino-4-deoxychorismate

> <IUPAC_NAME>
(3R,4R)-4-ammonio-3-[(1-carboxylatovinyl)oxy]cyclohexa-1,5-diene-1-carboxylate

> <FORMULA>
C10H10NO5

> <MASS>
224.19010

> <MONOISOTOPIC_MASS>
224.05645

> <CHARGE>
-1

> <SMILES>
[NH3+][C@@H]1C=CC(=C[C@H]1OC(=C)C([O-])=O)C([O-])=O

> <INCHI>
InChI=1S/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/p-1/t7-,8-/m1/s1

> <INCHIKEY>
OIUJHGOLFKDBSU-HTQZYQBOSA-M

$$$$