Marvin  10090612122D          

 16 16  0  0  0  0            999 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  END
> <ID>
CHEBI:17381

> <NAME>
porphobilinogen

> <DEFINITION>
A dicarboxylic acid that is pyrole bearing aminomethyl, carboxymethyl and 2-carboxyethyl substituents at positions 2, 3 and 4 respectively.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44832; CHEBI:8335; CHEBI:14867; CHEBI:26212

> <SYNONYM>
Porphobilinogen

> <IUPAC_NAME>
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid

> <FORMULA>
C10H14N2O4

> <MASS>
226.22924

> <MONOISOTOPIC_MASS>
226.09536

> <CHARGE>
0

> <SMILES>
NCc1[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)

> <INCHIKEY>
QSHWIQZFGQKFMA-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
220051

> <CAS_REGISTRY_NUMBER>
487-90-1

> <REAXYS_REGISTRY_NUMBER>
220051

> <CHEMIDPLUS>
487-90-1

> <DRUGBANK_ACCESSION>
DB02272

> <KEGG_COMPOUND_ACCESSION>
C00931

> <KNAPSACK_ACCESSION>
C00007339

> <METACYC_ACCESSION>
PORPHOBILINOGEN

> <PDBECHEM_ACCESSION>
PBG

> <WIKIPEDIA_ACCESSION>
Porphobilinogen

> <PUBMED_CITATION>
21383008; 21627493; 22279024; 22740490; 22770225; 22974111

$$$$