Molecule ID: 9576741

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-hydroxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

Description: The molecule is an indolylmethylglucosinolic acid that is glucobrassicin bearing a hydroxy substituent at position 4 on the indole ring. It is an indolyl carbohydrate and an indolylmethylglucosinolic acid. It derives from a glucobrassicin. It is a conjugate acid of a 4-hydroxyglucobrassicin(1-).

SMILES: O=S(=O)(O)O/N=C(/Cc1c[nH]c2cccc(O)c12)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O][O][/N][=C][Branch2][Ring1][C][/C][C][=C][NH1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch2][Ring1][#Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C16H20N2O10S2/c19-6-10-13(21)14(22)15(23)16(27-10)29-11(18-28-30(24,25)26)4-7-5-17-8-2-1-3-9(20)12(7)8/h1-3,5,10,13-17,19-23H,4,6H2,(H,24,25,26)/b18-11-/t10-,13-,14+,15-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 236.0 Ų
- LogP: -0.4