Ketcher 07162110542D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    6.3239   -5.1267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -4.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140   -4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167   -3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -3.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0702   -3.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0700   -2.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9445   -3.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3239   -6.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  5  2  2  0     0  0
  4  3  1  0     0  0
  6  4  2  0     0  0
  7  4  1  0     0  0
  6  5  1  0     0  0
  8  7  2  0     0  0
  9  7  1  0     0  0
  1 10  1  0     0  0
M  CHG  1   1   1
M  END
> <ID>
CHEBI:16797

> <NAME>
1-methylnicotinamide

> <DEFINITION>
A pyridinium ion comprising nicotinamide having a methyl group at the 1-position. It is a metabolite of nicotinamide which was initially considered to be biologically inactive but has emerged as an anti-thrombotic and anti-inflammatory agent.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:646; CHEBI:18635; CHEBI:11267

> <SYNONYM>
Trigonellinamide; N(1)-methylnicotinamide; N-1-methylnicotinamide; N(1)-Methylnicotinamide; 3-carbamoyl-1-methylpyridin-1-ium; 3-(aminocarbonyl)-1-methylpyridinium; 1-methylnicotinamide cation; 1-methylnicotinamide; 1-Methylnicotinamide; 1-methyl nicotinamide

> <IUPAC_NAME>
3-carbamoyl-1-methylpyridinium

> <FORMULA>
C7H9N2O

> <MASS>
137.161

> <MONOISOTOPIC_MASS>
137.07094

> <CHARGE>
1

> <SMILES>
C[N+]1=CC(=CC=C1)C(N)=O

> <INCHI>
InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1

> <INCHIKEY>
LDHMAVIPBRSVRG-UHFFFAOYSA-O

> <CAS_REGISTRY_NUMBER>
3106-60-3

> <REAXYS_REGISTRY_NUMBER>
3540351

> <CHEMIDPLUS>
3106-60-3

> <KEGG_COMPOUND_ACCESSION>
C02918

> <KNAPSACK_ACCESSION>
C00052106

> <METACYC_ACCESSION>
CPD-396

> <PDBECHEM_ACCESSION>
8GC

> <WIKIPEDIA_ACCESSION>
1-Methylnicotinamide

> <PUBMED_CITATION>
10644906; 11199218; 11952169; 12829005; 12856834; 145178; 160917; 16197374; 17641676; 17826027; 18373238; 18953089; 19307696; 22770225; 22932811; 25129409; 25552403; 26066674; 26115505; 28443021; 28720493; 33317539; 33442746; 33523930; 6215856; 6448542

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