Structure database (LMSD)

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LM IDLMFA02020215
Common Name-
Systematic Name(1R,2R,2'E)-2-[5'-(hydroxy)-2-penten-1-yl]-3-oxocyclopentane acetic acid
methyl ester
Synonyms-
Exact Mass
240.1362 (neutral)    Calculate m/z:
FormulaC13H20O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
AbbrevFA 13:3;O2
PubChem CID-
InChIKeyXCZTYYQNVNLGKI-WUNPDAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C13H20O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h2-3,10-11,14H,4-9H2,1H3/b3-2+/t10-,11-/m1/s1
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SMILES
C1C(=O)[C@H](C/C=C/CCO)[C@@H](CC(OC)=O)C1
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic RingsRotatable Bonds7
 van der Waals
Molecular Volume
248.34Topological Polar
Surface Area
63.60Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
4
 logP1.76Molar
Refractivity
63.80