Structure database (LMSD)

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LM IDLMFA02020010
Common NameMethyl jasmonate (W)
Systematic Namemethyl 2-((1R,2R)-3-oxo-2-pent-2Z-enyl)cyclopentyl)acetate
Synonyms-
Exact Mass
224.1412 (neutral)    Calculate m/z:
FormulaC13H20O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
PubChem CID5281929
KEGG IDC11512
HMDB IDHMDB0036583
CHEBI ID15929
CAYMAN ID9000059
InChIKeyGEWDNTWNSAZUDX-WQMVXFAESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=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[C@H]1([C@@H](CC(=O)OC)CCC1=O)C/C=C\CC
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
239.55Topological Polar
Surface Area
43.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
3
 logP2.50Molar
Refractivity
61.90