Marvin  10120614292D          

  8  8  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <ID>
CHEBI:36751

> <NAME>
pyrrole-2-carboxylic acid

> <DEFINITION>
A pyrrolecarboxylic acid that is 1H-pyrrole carrying a carboxy substituent at position 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:8684; CHEBI:26453

> <SYNONYM>
pyrrole-2-carboxylic acid; Pyrrole-2-carboxylate; PCA; Minaline; 2-pyrrolecarboxylic acid

> <IUPAC_NAME>
1H-pyrrole-2-carboxylic acid

> <FORMULA>
C5H5NO2

> <MASS>
111.09874

> <MONOISOTOPIC_MASS>
111.03203

> <CHARGE>
0

> <SMILES>
OC(=O)c1ccc[nH]1

> <INCHI>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

> <INCHIKEY>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
80825

> <CAS_REGISTRY_NUMBER>
634-97-9

> <GMELIN_REGISTRY_NUMBER>
101562

> <CHEMIDPLUS>
634-97-9

> <DRUGBANK_ACCESSION>
DB02543

> <KEGG_COMPOUND_ACCESSION>
C05942

> <NIST_CHEMISTRY_WEBBOOK>
634-97-9

> <PDBECHEM_ACCESSION>
PYC

> <PUBMED_CITATION>
21634415

$$$$