Structure Database (LMSD)

Common Name
Methyl jasmonate
Systematic Name
methyl 2-((1R,2R)-3-oxo-2-pent-2Z-enyl)cyclopentyl)acetate
Synonyms
LM ID
LMFA02020010
Formula
C13H20O3
Exact Mass
Calculate m/z
224.141245
Sum Composition
FA 13:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Jasmonic acids [FA0202]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
GEWDNTWNSAZUDX-WQMVXFAESA-N
InChi (Click to copy)
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
SMILES (Click to copy)
[C@H]1([C@@H](CC(=O)OC)CCC1=O)C/C=C\CC

Other Databases

Wikipedia
Methyl jasmonate
KEGG ID
C11512
HMDB ID
HMDB0036583
CHEBI ID
15929
PubChem CID
5281929

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 239.55
Topological Polar Surface Area 43.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 3
logP 2.50
Molar Refractivity 61.90

Admin

Created at
-
Updated at
-