Molecule ID: 20843359

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

Description: The molecule is an aralkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a (2-(3-methoxyphenyl)-N-(sulfooxy)ethanimidoyl group at the anomeric sulfur. It is an aralkylglucosinolic acid and a monomethoxybenzene. It is a conjugate acid of a glucolimnanthin(1-).

SMILES: COc1cccc(C/C(=N/OS(=O)(=O)O)S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1

SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][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][#Branch2]

InChI: InChI=1S/C15H21NO10S2/c1-24-9-4-2-3-8(5-9)6-11(16-26-28(21,22)23)27-15-14(20)13(19)12(18)10(7-17)25-15/h2-5,10,12-15,17-20H,6-7H2,1H3,(H,21,22,23)/b16-11-/t10-,12-,13+,14-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 209.0 Ų
- LogP: -0.2