Structure Database (LMSD)

O O OH
Common Name
(9R,13R)-1a,1b-dihomo-jasmonic acid
Systematic Name
(1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid
Synonyms
LM ID
LMFA02010010
Formula
C14H22O3
Exact Mass
Calculate m/z
238.156895
Sum Composition
FA 14:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
12-oxophytodienoic acid metabolites [FA0201]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
LVQJNKFFJNUFNY-OPVGQWETSA-N
InChi (Click to copy)
InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1
SMILES (Click to copy)
C(CCC[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O

References

Other Databases

CHEBI ID
137704
PubChem CID
5716900

Calculated Physicochemical Properties

Heavy Atoms 17
Rings 1
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 256.85
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.19
Molar Refractivity 66.76

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Created at
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Updated at
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