Molecule ID: 6442274

IUPAC Name: (Z)-2-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enenitrile

Description: The molecule is a cyanogenic glycoside that is (2Z)-2-methylbut-2-enenitrile attached to a beta-D-glucopyranosyloxy at position 4. Isolated from Rhodiola quadrifida, it exhibits anti-allergic activity. It has a role as a metabolite and an anti-allergic agent. It is a cyanogenic glycoside, a beta-D-glucoside, a monosaccharide derivative and an aliphatic nitrile.

SMILES: C/C(C#N)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [C][/C][Branch1][Ring1][C][#N][=C][/C][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/C11H17NO6/c1-6(4-12)2-3-17-11-10(16)9(15)8(14)7(5-13)18-11/h2,7-11,13-16H,3,5H2,1H3/b6-2-/t7-,8-,9+,10-,11-/m1/s1

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: -1.8