Marvin  10180716112D          

  9  9  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  1  5  2  0  0  0  0
  6  2  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
M  CHG  1   7  -1
M  END
> <ID>
CHEBI:32544

> <NAME>
nicotinate

> <DEFINITION>
A pyridinemonocarboxylate that is the conjugate base of nicotinic acid, arising from deprotonation of the carboxy group; major species at pH 7.3.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:25530; CHEBI:14650; CHEBI:22851

> <SYNONYM>
nicotinate; 3-pyridinecarboxylate

> <IUPAC_NAME>
pyridine-3-carboxylate

> <FORMULA>
C6H4NO2

> <MASS>
122.10150

> <MONOISOTOPIC_MASS>
122.02475

> <CHARGE>
-1

> <SMILES>
[O-]C(=O)c1cccnc1

> <INCHI>
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/p-1

> <INCHIKEY>
PVNIIMVLHYAWGP-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3539722

> <GMELIN_REGISTRY_NUMBER>
327384

> <REAXYS_REGISTRY_NUMBER>
3539722

> <KEGG_COMPOUND_ACCESSION>
C00253

> <METACYC_ACCESSION>
NIACINE

> <PUBMED_CITATION>
17190852; 21742010; 21953179

$$$$