Mrv0541 02181412102D          

 13 14  0  0  0  0            999 V2000
    7.4659    0.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   -0.4268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428   -2.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1348   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6405   -2.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367   -1.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9423   -2.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2099   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932   -0.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 12  1  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  2  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  6  1  0  0  0  0
 11  8  2  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <ID>
CHEBI:18086

> <NAME>
indol-3-ylacetaldehyde

> <DEFINITION>
An indoleacetaldehyde that is acetaldehyde in which one of the methyl hydrogens are replaced by a indol-3-yl group. It is an intermediate metabolite in the metabolism of tryptophan.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:24798; CHEBI:5902; CHEBI:14445; CHEBI:11477

> <SYNONYM>
Indoleacetaldehyde; indole-3-acetaldehyde; Indole-3-acetaldehyde; 2-(Indol-3-yl)acetaldehyde; 1H-Indole-3-acetaldehyde

> <IUPAC_NAME>
1H-indol-3-ylacetaldehyde

> <FORMULA>
C10H9NO

> <MASS>
159.18460

> <MONOISOTOPIC_MASS>
159.06841

> <CHARGE>
0

> <SMILES>
O=CCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C10H9NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,6-7,11H,5H2

> <INCHIKEY>
WHOOUMGHGSPMGR-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
121586

> <CAS_REGISTRY_NUMBER>
2591-98-2

> <REAXYS_REGISTRY_NUMBER>
121586

> <CHEMIDPLUS>
2591-98-2

> <KEGG_COMPOUND_ACCESSION>
C00637

> <KNAPSACK_ACCESSION>
C00000109

> <METACYC_ACCESSION>
INDOLE_ACETALDEHYDE

> <PUBMED_CITATION>
20217460; 22274708; 4015706; 4031860; 6862384

$$$$