Marvin  08250600082D          

 19 19  0  0  1  0            999 V2000
    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
   -0.7145   -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
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.8249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5722   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -1.6499    0.0000 H   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
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  2  0  0  0  0
  1  5  1  0  0  0  0
  2 18  1  0  0  0  0
  1  2  2  0  0  0  0
 17  3  1  0  0  0  0
  4  3  2  0  0  0  0
  4  1  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:2065

> <NAME>
5-hydroxy-N-formylkynurenine

> <DEFINITION>
A non-proteinogenic α-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent.

> <STAR>
3

> <SYNONYM>
5-Hydroxy-N-formylkynurenine

> <IUPAC_NAME>
2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid

> <FORMULA>
C11H12N2O5

> <MASS>
252.22346

> <MONOISOTOPIC_MASS>
252.07462

> <CHARGE>
0

> <SMILES>
[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O

> <INCHI>
InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)

> <INCHIKEY>
LSTOUSIIVKMJBU-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
5058149

> <KEGG_COMPOUND_ACCESSION>
C05648

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