Ketcher 11211914492D 1   1.00000     0.00000     0

 16 16  0     1  0            999 V2000
    0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7321   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0     0  0
  1  2  2  0     0  0
 13  1  1  0     0  0
  2  3  1  0     0  0
 13 15  2  0     0  0
  4 15  1  0     0  0
  3  4  2  0     0  0
  5  6  1  0     0  0
  5  7  2  0     0  0
  6  8  1  0     0  0
  8  9  1  0     0  0
  8 10  1  1     0  0
  9 11  2  0     0  0
  9 12  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
M  END
> <ID>
CHEBI:17380

> <NAME>
3-hydroxy-L-kynurenine

> <STAR>
3

> <SECONDARY_ID>
CHEBI:11823; CHEBI:1530; CHEBI:20055

> <SYNONYM>
L-3-hydroxykynurenine; 3-Hydroxy-L-kynurenine; 3-(3-hydroxyanthraniloyl)-L-alanine; (2S)-2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid

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

> <FORMULA>
C10H12N2O4; C10H12N2O4

> <MASS>
224.216

> <MONOISOTOPIC_MASS>
224.07971

> <CHARGE>
0

> <SMILES>
C1(C(C[C@@H](C(=O)O)N)=O)=CC=CC(=C1N)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)/t6-/m0/s1

> <INCHIKEY>
VCKPUUFAIGNJHC-LURJTMIESA-N

> <CAS_REGISTRY_NUMBER>
606-14-4

> <CHEMIDPLUS>
606-14-4

> <KEGG_COMPOUND_ACCESSION>
C03227

> <KNAPSACK_ACCESSION>
C00007443

> <METACYC_ACCESSION>
3-HYDROXY-L-KYNURENINE

> <PDBECHEM_ACCESSION>
3DJ

> <YMDB_ACCESSION>
YMDB00105

$$$$