Structure Database (LMSD)

Common Name
(-)-abscisic acid
Systematic Name
(2Z,4E)-5-[(1R)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Synonyms
  • (-)-ABA
  • (-)-Abscisic acid
  • (7E,9Z)-(6R)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid
  • (R)-abscisic acid
LM ID
LMPR0103050008
Formula
C15H20O4
Exact Mass
Calculate m/z
264.13616
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)
JLIDBLDQVAYHNE-QHFMCZIYSA-N
InChi (Click to copy)
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m0/s1
SMILES (Click to copy)
[C@@]1(C(C)(C)CC(=O)C=C1C)(O)/C=C/C(/C)=C\C(O)=O

Other Databases

Wikipedia
abscisic_acid
KEGG ID
C11060
CHEBI ID
28937
PubChem CID
643732
PDB ID
A9S

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 277.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 2.54
Molar Refractivity 73.16

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Updated at
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