Structure database (LMSD)

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LM IDLMFA02020001
Common NameJasmonic acid (W)
Systematic Name(1R,2R)-3-oxo-2-(pent-2Z-enyl)-cyclopentaneacetic acid
Synonyms(-)-Jasmonic acid; (3R,7R)-Jasmonic acid
Exact Mass
210.1256 (neutral)    Calculate m/z:
FormulaC12H18O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
PubChem CID5281166
HMDB IDHMDB0032797
CHEBI ID18292
CAYMAN ID88300
InChIKeyZNJFBWYDHIGLCU-HWKXXFMVSA-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-/m1/s1
SMILESC1C(=O)[C@H](C/C=C\CC)[C@@H](CC(O)=O)C1
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