Structure Database (LMSD)

OH O O
Common Name
(3R,7S)-iso-jasmonic acid
Systematic Name
(1R,2S)-3-oxo-2-(2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms
  • (3R,7S)-epi-jasmonic acid
  • (+)-7-iso-jasmonic acid
LM ID
LMFA02020003
Formula
C12H18O3
Exact Mass
Calculate m/z
210.125595
Sum Composition
FA 12:3;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)
ZNJFBWYDHIGLCU-QKMQQOOLSA-N
InChi (Click to copy)
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1
SMILES (Click to copy)
C(C[C@@H]1[C@H](C/C=C\CC)C(=O)CC1)(=O)O

References

Other Databases

KEGG ID
C16317
CHEBI ID
18435
PubChem CID
7251183
Cayman ID
88320

Calculated Physicochemical Properties

Heavy Atoms 15
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 222.25
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 2.41
Molar Refractivity 57.52

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Created at
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Updated at
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