Structure database (LMSD)

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LM IDLMFA02020016
Common Namemethyl (+)-7-isojasmonate
Systematic Namemethyl {(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
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 CID6427970
CHEBI ID25242
InChIKeyGEWDNTWNSAZUDX-KWKBKKAHSA-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/C=C\CC)C(=O)CC[C@@H]1CC(=O)OC
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