Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA02020015
Common Name(-)-12-hydroxy-9,10-dihydrojasmonic acid
Systematic Name[(1R,2R)-2-(5-hydroxypentyl)-3-oxocyclopentyl]acetic acid
Synonyms(-)-(3R,7R)-9,10-dihydro-12-hydroxyjasmonic acid
Exact Mass
228.1362 (neutral)    Calculate m/z:
FormulaC12H20O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesOxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID10082491
CHEBI ID18472
InChIKeySXFKEAKOXUOQGN-NXEZZACHSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H20O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h9-10,13H,1-8H2,(H,
15,16)/t9-,10-/m1/s1
SMILESC1(=O)[C@H](CCCCCO)[C@@H](CC(=O)O)CC1
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
233.68Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.89Molar
Refractivity
59.52