Mrv0541 02111412142D          

 15 16  0  0  0  0            999 V2000
    3.7938   -2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7938   -3.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -3.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -3.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7779   -2.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2929   -2.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479   -1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549   -1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098   -0.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4168   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6718    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9688   -0.9047    0.0000 O   0  0  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
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
M  END
> <ID>
CHEBI:33070

> <NAME>
indole-3-butyric acid

> <DEFINITION>
A indol-3-yl carboxylic acid that is butanoic acid carrying a 1H-indol-3-yl substituent at position 1.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39986; CHEBI:24806; CHEBI:5914

> <SYNONYM>
Seradix; Indolebutyric acid; Indole-3-butyric acid; indole-3-butyric acid; indole-3-butanoic acid; IBA; IBA; 4-indol-3-ylbutyric acid; 4-(indol-3-yl)butyric acid; 3-indolyl-gamma-butyric acid; 3-INDOLEBUTYRIC ACID; 1H-indole-3-butanoic acid

> <IUPAC_NAME>
4-(1H-indol-3-yl)butanoic acid

> <FORMULA>
C12H13NO2

> <MASS>
203.23710

> <MONOISOTOPIC_MASS>
203.09463

> <CHARGE>
0

> <SMILES>
OC(=O)CCCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

> <INCHIKEY>
JTEDVYBZBROSJT-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
171120

> <CAS_REGISTRY_NUMBER>
133-32-4

> <GMELIN_REGISTRY_NUMBER>
143637

> <REAXYS_REGISTRY_NUMBER>
171120

> <CHEMIDPLUS>
133-32-4

> <DRUGBANK_ACCESSION>
DB02740

> <KEGG_COMPOUND_ACCESSION>
C11284

> <KNAPSACK_ACCESSION>
C00000116

> <PDBECHEM_ACCESSION>
3IB

> <WIKIPEDIA_ACCESSION>
Indole-3-butyric_acid

> <PUBMED_CITATION>
23201417; 23795714

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