Structure Database (LMSD)

Common Name
(+)-abscisic acid beta-D-glucopyranosyl ester
Systematic Name
1-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-beta-GE
  • (+)-S-ABA-beta-GE
  • (+)-abscisyl beta-D-glucopyranoside
  • (+)-beta-D-glucopyranosyl abscisate
  • ABA-beta-GE
  • abscisic acid 1'-O-beta-glucoside
  • abscisic acid-1'-O-beta-glucoside
LM ID
LMPR0103050011
Formula
C21H30O9
Exact Mass
Calculate m/z
426.188985
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C15 isoprenoids (sesquiterpenes) [PR0103]
Cyclofarnesane sesquiterpenoids [PR010305]

String Representations

InChiKey (Click to copy)
HLVPIMVSSMJFPS-VTEUUMMASA-N
InChi (Click to copy)
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
SMILES (Click to copy)
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

Other Databases

KEGG ID
C15970
CHEBI ID
22151
PubChem CID
46173811

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 2
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 413.05
Topological Polar Surface Area 155.82
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 9
logP 1.51
Molar Refractivity 108.43

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Created at
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Updated at
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