Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMPR0103050011
Common Name(+)-abscisic acid β-D-glucopyranosyl ester
Systematic Name1-O-{(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-
methylpenta-2,4-dienoyl}-β-D-glucopyranose
Synonyms(+)-(S)-ABA-β-GE; (+)-S-ABA-β-GE; (+)-abscisyl β-D-glucopyranoside;(+)-β-D-
glucopyranosyl abscisate; ABA-β-GE;abscisic acid 1'-O-β-glucoside;abscisic
acid-1'-O-β-glucoside
Exact Mass
426.1890 (neutral)    Calculate m/z:
FormulaC21H30O9
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Cyclofarnesane sesquiterpenoids [PR010305]
PubChem CID46173811
KEGG IDC15970
CHEBI ID22151
InChIKeyHLVPIMVSSMJFPS-VTEUUMMASA-N  Show lipids differing only in stereochemistry/bond geometry
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
Click to highlight InChI
SMILES
C(/[C@]1(O)C(C)(C)CC(=O)C=C1C)=C\C(\C)=C/C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=O
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms30Rings2Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
413.05Topological Polar
Surface Area
155.82Hydrogen
Bond Donors
5Hydrogen
Bond Acceptors
9
 logP1.51Molar
Refractivity
108.43