Ketcher 05202010432D 1   1.00000     0.00000     0

 16 17  0     0  0            999 V2000
   12.7559   -6.0085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -7.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -8.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766   -9.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3426   -9.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -9.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1596   -9.7365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -8.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1596   -8.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085   -8.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687   -7.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4468   -6.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475   -8.9276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475   -9.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475   -7.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6136   -8.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0     0  0
  2 10  2  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  6 10  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
  1 12  1  0     0  0
  8 13  1  0     0  0
 13 14  1  0     0  0
 13 15  2  0     0  0
 13 16  2  0     0  0
M  END
> <ID>
CHEBI:147413

> <NAME>
tryptophol-2-sulfonic acid

> <DEFINITION>
An indolyl alcohol that is tryptophol which is substituted by a sulfo group at position 2.

> <STAR>
3

> <SYNONYM>
TOL-SO3H

> <IUPAC_NAME>
3-(2-hydroxyethyl)-1H-indole-2-sulfonic acid

> <FORMULA>
C10H11NO4S

> <MASS>
241.260

> <MONOISOTOPIC_MASS>
241.04088

> <CHARGE>
0

> <SMILES>
OCCC1=C(NC2=CC=CC=C21)S(O)(=O)=O

> <INCHI>
InChI=1S/C10H11NO4S/c12-6-5-8-7-3-1-2-4-9(7)11-10(8)16(13,14)15/h1-4,11-12H,5-6H2,(H,13,14,15)

> <INCHIKEY>
ZYURVYKNOZACDY-UHFFFAOYSA-N

> <PUBMED_CITATION>
29339827

$$$$