Marvin  08240623262D          

 16 16  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
    0.0000    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
    1.4290   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2869   -0.8250    0.0000 O   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 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
   -1.4290   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
 13  1  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  2  0  0  0  0
  4 15  1  0  0  0  0
  3  4  2  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 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <ID>
CHEBI:1547

> <NAME>
3-hydroxykynurenine

> <DEFINITION>
A hydroxykynurenine  that is kynurenine substituted by a hydroxy group at position 3.

> <STAR>
3

> <SYNONYM>
3-Hydroxykynurenine; 3-Hydroxy-DL-kynurenine; 3-(3-hydroxyanthraniloyl)alanine; 2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

> <IUPAC_NAME>
3-(2-amino-3-hydroxybenzoyl)alanine

> <FORMULA>
C10H12N2O4

> <MASS>
224.21336

> <MONOISOTOPIC_MASS>
224.07971

> <CHARGE>
0

> <SMILES>
NC(CC(=O)c1cccc(O)c1N)C(O)=O

> <INCHI>
InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)

> <INCHIKEY>
VCKPUUFAIGNJHC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
484-78-6

> <REAXYS_REGISTRY_NUMBER>
2697635

> <CHEMIDPLUS>
484-78-6

> <KEGG_COMPOUND_ACCESSION>
C02794

> <PUBMED_CITATION>
11477208; 15206726

$$$$