Molecule ID: 131884962

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxy-3-phenylpropanimidothioate

Description: The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of N-hydroxy-3-phenylpropanethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite.

SMILES: OC[C@H]1O[C@@H](SC(CCc2ccccc2)=NO)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][C][C@H1][O][C@@H1][Branch1][P][S][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]

InChI: InChI=1S/C15H21NO6S/c17-8-10-12(18)13(19)14(20)15(22-10)23-11(16-21)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-21H,6-8H2/t10-,12-,13+,14-,15+/m1/s1

Molecular Properties:
- Polar Surface Area: 148.0 Ų
- LogP: 0.7