Marvin  05260916502D          

 14 15  0  0  0  0            999 V2000
   -3.0938   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8082   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0938   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5947   -1.7870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098   -1.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227   -0.2946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3397    0.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5328    0.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    1.2886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193   -0.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <ID>
CHEBI:27823

> <NAME>
(5-hydroxyindol-3-yl)acetic acid

> <DEFINITION>
A member of the class of indole-3-acetic acids that is  indole-3-acetic acid substituted by a hydroxy group at C-5.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2071; CHEBI:20585

> <SYNONYM>
5-Hydroxyindoleacetic acid; 5-Hydroxyindole-3-acetic acid; 5-Hydroxyindol-3-ylacetic acid; 5-Hydroxy-1H-indole-3-acetic acid; 5-HIAA

> <IUPAC_NAME>
(5-hydroxy-1H-indol-3-yl)acetic acid

> <FORMULA>
C10H9NO3

> <MASS>
191.18340

> <MONOISOTOPIC_MASS>
191.05824

> <CHARGE>
0

> <SMILES>
OC(=O)Cc1c[nH]c2ccc(O)cc12

> <INCHI>
InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

> <INCHIKEY>
DUUGKQCEGZLZNO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
168797

> <CAS_REGISTRY_NUMBER>
54-16-0

> <REAXYS_REGISTRY_NUMBER>
168797

> <CHEMIDPLUS>
54-16-0

> <KEGG_COMPOUND_ACCESSION>
C05635

> <KNAPSACK_ACCESSION>
C00000104

> <METACYC_ACCESSION>
5-HYDROXYINDOLE_ACETATE

> <WIKIPEDIA_ACCESSION>
5-Hydroxyindoleacetic_acid

> <PUBMED_CITATION>
11063613; 11113939; 22770225

$$$$