Molecule ID: 25791064

IUPAC Name: (E)-3-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enal

Description: The molecule is a beta-D-glucoside resulting from the formal condensation of the phenolic hydroxy group of (E)-sinapaldehyde with beta-D-glucose. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a dimethoxybenzene and a member of cinnamaldehydes. It derives from an (E)-sinapaldehyde.

SMILES: COc1cc(/C=C/C=O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][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/C17H22O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-7,12-15,17,19-22H,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1

Molecular Properties:
- Polar Surface Area: 135.0 Ų
- LogP: -1.2