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
Status
Active
Exact Mass
Calculate m/z
264.13616
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID

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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Created at
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Updated at
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