Molecule ID: 46173811

IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoate

Description: The molecule is a (+)-abscisic acid D-glucopyranosyl ester that is derived from beta-D-glucopyranose. It derives from a (+)-abscisic acid and a beta-D-glucose.

SMILES: CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O[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][C][C][Branch1][C][C][C@@][Ring1][=Branch2][Branch1][C][O][/C][=C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][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/C21H30O9/c1-11(5-6-21(28)12(2)8-13(23)9-20(21,3)4)7-15(24)30-19-18(27)17(26)16(25)14(10-22)29-19/h5-8,14,16-19,22,25-28H,9-10H2,1-4H3/b6-5+,11-7-/t14-,16-,17+,18-,19+,21-/m1/s1

Molecular Properties:
- Polar Surface Area: 154.0 Ų
- LogP: -0.2