Mrv0541 03031414082D          

 11 12  0  0  0  0            999 V2000
    5.9888   -3.7981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9888   -5.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -5.2905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9728   -4.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -3.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7428   -3.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5498   -2.9996    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
M  END
> <ID>
CHEBI:24814

> <NAME>
indole-3-methanol

> <DEFINITION>
An indolyl alcohol carrying a hydroxymethyl group at position 3. It is a constituent of the cruciferous vegetables and had anticancer activity.

> <STAR>
3

> <SYNONYM>
indole-3-methanol; indole-3-carbinol; 3-indolylcarbinol; 3-hydroxymethylindole

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

> <FORMULA>
C9H9NO

> <MASS>
147.17390

> <MONOISOTOPIC_MASS>
147.06841

> <CHARGE>
0

> <SMILES>
OCc1c[nH]c2ccccc12

> <INCHI>
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

> <INCHIKEY>
IVYPNXXAYMYVSP-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
121323

> <CAS_REGISTRY_NUMBER>
700-06-1

> <GMELIN_REGISTRY_NUMBER>
1603301

> <REAXYS_REGISTRY_NUMBER>
121323

> <CHEMIDPLUS>
700-06-1

> <LINCS_ACCESSION>
LSM-2011

> <WIKIPEDIA_ACCESSION>
Indole-3-carbinol

> <PUBMED_CITATION>
11755234; 16634522; 19064917; 23800833; 24200994; 24357105; 24488207

$$$$