Structure database (LMSD)

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LM IDLMFA02010010
Common Name(9R,13R)-1a,1b-dihomo-jasmonic acid
Systematic Name(1R,2R)-3-oxo-2-(2'Z-pentenyl)-cyclopentanebutanoic acid
Synonyms-
Exact Mass
238.1569 (neutral)    Calculate m/z:
FormulaC14H22O3
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub Class12-oxophytodienoic acid metabolites [FA0201]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Carbocyclic fatty acids[FA0114]
AbbrevFA 14:3;O
PubChem CID5716900
CHEBI ID137704
InChIKeyLVQJNKFFJNUFNY-OPVGQWETSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C14H22O3/c1-2-3-4-7-12-11(9-10-13(12)15)6-5-8-14(16)17/h3-4,11-12H,2,5-10H2,1H3,(H,16,17)/b4-3-/t11-,12-/m1/s1
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SMILES
C(CCC[C@H]1[C@@H](C/C=C\CC)C(=O)CC1)(=O)O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms17Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
256.85Topological Polar
Surface Area
54.37Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
3
 logP3.19Molar
Refractivity
66.76