Molecule ID: 138453912

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

Description: The molecule is a glucosinolate resulting from the removal of a proton from the oxime hydrogen sulfate moiety of xi-progoitrin. It derives from a gluconapin(1-). It is a conjugate base of a xi-progoitrin.

SMILES: C=CC(O)CC(=NOS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][=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/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/p-1/t5?,6-,8-,9+,10-,11+/m1/s1

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