Structure database (LMSD)

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LM IDLMFA02020008
Common Nameepi-4'-hydroxyjasmonic acid
Systematic Name(1S,2R)-3-oxo-2-(4'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms-
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 CID16061085
InChIKeyKLPBEXRQJBKPDM-VFERKYTESA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H18O4/c1-8(13)3-2-4-10-9(7-12(15)16)5-6-11(10)14/h2-3,8-10,13H,4-7H2
,1H3,(H,15,16)/b3-2-/t8?,9-,10+/m0/s1
SMILESC(C[C@H]1[C@@H](C/C=C\C(O)C)C(=O)CC1)(=O)O
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings1Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
231.04Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP1.67Molar
Refractivity
59.42