Ketcher 06121508372D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   12.3537   -5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3537   -6.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876   -4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4876   -6.9741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216   -6.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2198   -6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2198   -7.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0858   -6.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4875   -3.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556   -6.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7556   -4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896   -5.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236   -4.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1576   -5.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0236   -3.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  2  0     0  0
  6  4  1  0     0  0
  6  5  1  0     0  0
  2  7  1  0     0  0
  7  8  2  0     0  0
  7  9  1  0     0  0
  3 10  1  0     0  0
  6 11  2  0     0  0
  5 12  1  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  1  0     0  0
 14 16  2  0     0  0
M  CHG  1   9  -1
M  END
> <ID>
CHEBI:86003

> <NAME>
5-(2'-formylethyl)-4,6-dihydroxypicolinate

> <DEFINITION>
A pyridinemonocarboxylate that is the conjugate base of 5-(2'-formylethyl)-4,6-dihydroxypicolinic acid.

> <STAR>
3

> <SYNONYM>
5-(beta-Formylethyl)-4,6-dihydroxypicolinate

> <IUPAC_NAME>
4-hydroxy-6-oxo-5-(3-oxopropyl)-1,6-dihydropyridine-2-carboxylate

> <FORMULA>
C9H8NO5

> <MASS>
210.16410

> <MONOISOTOPIC_MASS>
210.04080

> <CHARGE>
-1

> <SMILES>
Oc1cc([nH]c(=O)c1CCC=O)C([O-])=O

> <INCHI>
InChI=1S/C9H9NO5/c11-3-1-2-5-7(12)4-6(9(14)15)10-8(5)13/h3-4H,1-2H2,(H,14,15)(H2,10,12,13)/p-1

> <INCHIKEY>
KJVDAGWOPCLJNY-UHFFFAOYSA-M

> <KEGG_COMPOUND_ACCESSION>
C05654

$$$$