Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02020017
Common Name(3S,7S)-Jasmonic acid
Systematic Name(1S,2S)-3-oxo-2-(pent-2Z-enyl)- cyclopentaneacetic acid
Synonyms(+)-Jasmonic acid
Exact Mass
210.1256 (neutral)    Calculate m/z:
FormulaC12H18O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
PubChem CID7251180
InChIKeyZNJFBWYDHIGLCU-CMIOBCHKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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-/m0/s1
SMILESC(C[C@H]1[C@H](C/C=C\CC)C(=O)CC1)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms15Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
222.25Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP2.41Molar
Refractivity
57.52