Molecule ID: 134160260

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

Description: The molecule is a desulfoglucosinolic acid resulting from the formal condensation of the thiol group of (3S)-N,3-dihydroxypent-4-enethioamide with beta-D-glucopyranose. It has a role as an Arabidopsis thaliana metabolite. It is a desulfoglucosinolic acid and a secondary allylic alcohol.

SMILES: C=C[C@@H](O)CC(=NO)SC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][=C][C@@H1][Branch1][C][O][C][C][=Branch1][Ring1][=N][O][S][C][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/C11H19NO7S/c1-2-5(14)3-7(12-18)20-11-10(17)9(16)8(15)6(4-13)19-11/h2,5-6,8-11,13-18H,1,3-4H2/t5-,6-,8-,9+,10-,11?/m1/s1

Molecular Properties:
- Polar Surface Area: 168.0 Ų
- LogP: -1.3