ACD/Labs06292211402D

 13 13  0  0  0  0  0  0  0  0  1 V2000
   18.6857   -8.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8590   -9.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9863   -8.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6857   -7.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1367   -9.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2575   -9.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2345  -10.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849  -11.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5352  -10.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5352   -9.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -8.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3849   -7.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1130   -8.7016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
 10  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
 11  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <ID>
CHEBI:27421

> <NAME>
3-hydroxykynurenamine

> <DEFINITION>
A hydroxykynurenamine that is kynurenamine carrying a hydroxy group at position 3. It is a metabolite of tryptophan that exhibits antiinflammatory and immunomodulatory properties.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:1546; CHEBI:20074

> <SYNONYM>
3-hydroxy-kynurenamine

> <IUPAC_NAME>
3-amino-1-(2-amino-3-hydroxyphenyl)propan-1-one

> <FORMULA>
C9H12N2O2

> <MASS>
180.207

> <MONOISOTOPIC_MASS>
180.08988

> <CHARGE>
0

> <SMILES>
NCCC(=O)C1=CC=CC(O)=C1N

> <INCHI>
InChI=1S/C9H12N2O2/c10-5-4-7(12)6-2-1-3-8(13)9(6)11/h1-3,13H,4-5,10-11H2

> <INCHIKEY>
ODOPEICAGBYCFH-UHFFFAOYSA-N

> <KEGG_COMPOUND_ACCESSION>
C05636

> <PUBMED_CITATION>
26154191; 31888290; 34290243

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