Mrv0541 09011409232D          

 13 14  0  0  0  0            999 V2000
    1.2073   -1.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -2.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -2.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -2.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7063   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -1.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -0.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203   -1.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    0.2478    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  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
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 10 11  1  0  0  0  0
M  CHG  1  13  -1
M  END
> <ID>
CHEBI:30854

> <NAME>
indole-3-acetate

> <DEFINITION>
An indol-3-yl carboxylic acid anion that is the conjugate base of indole-3-acetic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:14447; CHEBI:14452; CHEBI:24801

> <SYNONYM>
2-(indol-3-yl)ethanoate; (indol-3-yl)acetate

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

> <FORMULA>
C10H8NO2

> <MASS>
174.17660

> <MONOISOTOPIC_MASS>
174.05605

> <CHARGE>
-1

> <SMILES>
[O-]C(=O)Cc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/p-1

> <INCHIKEY>
SEOVTRFCIGRIMH-UHFFFAOYSA-M

> <BEILSTEIN_REGISTRY_NUMBER>
3906817

> <GMELIN_REGISTRY_NUMBER>
329972

> <REAXYS_REGISTRY_NUMBER>
3906817

$$$$