Structure database (LMSD)

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LM IDLMFA02020011
Common Name12-hydroxyjasmonic acid
Systematic Name{(1R,2R)-2-[(2Z)-5-hydroxypent-2-en-1-yl]-3-oxocyclopentyl}acetic acid
Synonyms(-)-12-hydroxyjasmonic acid;(1R,2R)-12-hydroxyjasmonic acid
Exact Mass
226.1205 (neutral)    Calculate m/z:
FormulaC12H18O4
CategoryFatty Acyls [FA]
Main ClassOctadecanoids [FA02]
Sub ClassJasmonic acids [FA0202]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106], Hydroxy fatty acids[FA0105], Carbocyclic fatty acids[FA0114]
PubChem CID5497122
CHEBI ID37420
InChIKeyRZGFUGXQKMEMOO-BSANDHCLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H18O4/c13-7-3-1-2-4-10-9(8-12(15)16)5-6-11(10)14/h1-2,9-10,13H,3-8H2
,(H,15,16)/b2-1-/t9-,10-/m1/s1
SMILESC(/C=C\CCO)[C@@H]1[C@H](CCC1=O)CC(O)=O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
231.04Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.67Molar
Refractivity
59.42