Structure Database (LMSD)

O O O
Common Name
methyl (+)-7-isojasmonate
Systematic Name
methyl {(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
Synonyms
  • (+)-7-isojasmonic acid methyl ester
  • (1R,2S)-Methyl jasmonate
  • (3R,7S)-Methyl jasmonate
  • methyl 7-epi-jasmonate
LM ID
LMFA02020016
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

Main

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-KWKBKKAHSA-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/C=C\CC)C(=O)CC[C@@H]1CC(=O)OC

References

Other Databases

KEGG ID
C16318
CHEBI ID
25242
PubChem CID
6427970

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

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Created at
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Updated at
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