Molecule ID: 9548636

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-3-hydroxy-N-sulfooxyhex-5-enimidothioate

Description: The molecule is a hydroxy-alkenylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 4-hydroxy-6-[(sulfooxy)imino]hex-1-en-6-yl group at the anomeric sulfur. It is a hydroxy-alkenylglucosinolic acid and a secondary alcohol. It derives from a glucobrassicanapin. It is a conjugate acid of a gluconapoleiferin(1-).

SMILES: C=CCC(O)C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][=C][C][C][Branch1][C][O][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]

InChI: InChI=1S/C12H21NO10S2/c1-2-3-6(15)4-8(13-23-25(19,20)21)24-12-11(18)10(17)9(16)7(5-14)22-12/h2,6-7,9-12,14-18H,1,3-5H2,(H,19,20,21)/b13-8+/t6?,7-,9-,10+,11-,12+/m1/s1

Molecular Properties:
- Polar Surface Area: 220.0 Ų
- LogP: -1.4