Molecule ID: 134160265

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

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

SMILES: CS(=O)CCCC(=NO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][S][=Branch1][C][=O][C][C][C][C][=Branch1][Ring1][=N][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]

InChI: InChI=1S/C11H21NO7S2/c1-21(18)4-2-3-7(12-17)20-11-10(16)9(15)8(14)6(5-13)19-11/h6,8-11,13-17H,2-5H2,1H3/t6-,8-,9+,10-,11+,21?/m1/s1

Molecular Properties:
- Polar Surface Area: 184.0 Ų
- LogP: -1.8