3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate
  CDK    2/12/10,15:27

 16 16  0  0  0  0  0  0  0  0999 V2000
   -1.6263    0.6605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3963   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -1.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867    2.3105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5 12  1  0  0  0  0 
  2  1  1  0  0  0  0 
  3  1  1  0  0  0  0 
  4  2  2  0  0  0  0 
  6  2  1  0  0  0  0 
  5  3  2  0  0  0  0 
  5  4  1  0  0  0  0 
 11  4  1  0  0  0  0 
  7  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
  9  8  2  0  0  0  0 
 10  8  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 14  1  0  0  0  0 
 15 16  2  0  0  0  0 
M  CHG  1   7   1
M  CHG  1  10  -1
M  CHG  1  14  -1
M  END
> <ID>
CHEBI:58126

> <NAME>
porphobilinogen(1-)

> <DEFINITION>
Conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3.

> <STAR>
3

> <SYNONYM>
porphobilinogen anion; porphobilinogen

> <IUPAC_NAME>
3-[5-(azaniumylmethyl)-4-(carboxylatomethyl)-1H-pyrrol-3-yl]propanoate

> <FORMULA>
C10H13N2O4

> <MASS>
225.22120

> <MONOISOTOPIC_MASS>
225.08808

> <CHARGE>
-1

> <SMILES>
[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O

> <INCHI>
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)/p-1

> <INCHIKEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-M

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