Ketcher 03141616072D 1   1.00000     0.00000     0

 13 13  0     0  0            999 V2000
    9.7900   -4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -5.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -4.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -6.0319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -5.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3880   -4.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2541   -4.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -6.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -4.0319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -3.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7900   -2.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5220   -2.5318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0     0  0
  2  1  2  0     0  0
  9  2  1  0     0  0
  7  3  1  0     0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  5  4  2  0     0  0
  1  6  1  0     0  0
  6  3  2  0     0  0
 11  6  1  0     0  0
  8  7  1  0     0  0
 13 11  1  0     0  0
 11 12  2  0     0  0
M  CHG  1   4   1
M  END
> <ID>
CHEBI:131530

> <NAME>
pyridoxal(1+)

> <DEFINITION>
A pyridinium ion obtained by protonation of the ring nitrogen of pyridoxal.

> <STAR>
3

> <SYNONYM>
pyridoxal cation

> <IUPAC_NAME>
4-formyl-3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-1-ium

> <FORMULA>
C8H10NO3

> <MASS>
168.170

> <MONOISOTOPIC_MASS>
168.06552

> <CHARGE>
1

> <SMILES>
C1(O)=C(C)[NH+]=CC(CO)=C1C([H])=O

> <INCHI>
InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3/p+1

> <INCHIKEY>
RADKZDMFGJYCBB-UHFFFAOYSA-O

$$$$