Molecule ID: 49859627

IUPAC Name: [(Z)-[2-(4-methoxy-1H-indol-3-yl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate

Description: The molecule is an indolylmethylglucosinolate that is the conjugate base of 4-methoxyglucobrassicin, obtained by deprotonation of the sulfo group. It is a conjugate base of a 4-methoxyglucobrassicin.

SMILES: COc1cccc2[nH]cc(C/C(=N/OS(=O)(=O)[O-])S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12

SELFIES: [C][O][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring2][Ring1][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][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][C][Ring2][Ring1][=N][=Ring2][Ring1][=Branch2]

InChI: InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/p-1/b19-12-/t11-,14-,15+,16-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 228.0 Ų
- LogP: -0.2