Molecule ID: 9548623

IUPAC Name: [(E)-[3-hydroxy-3-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutylidene]amino] sulfate

Description: The molecule is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin.

SMILES: CC(C)(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][Branch1][C][C][Branch1][C][O][C][/C][=Branch1][O][=N][\O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][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/C11H21NO10S2/c1-11(2,17)3-6(12-22-24(18,19)20)23-10-9(16)8(15)7(14)5(4-13)21-10/h5,7-10,13-17H,3-4H2,1-2H3,(H,18,19,20)/p-1/b12-6+/t5-,7-,8+,9-,10+/m1/s1

Molecular Properties:
- Polar Surface Area: 223.0 Ų
- LogP: -2.0