Structure Database (LMSD)

Common Name
epi-4'-hydroxyjasmonic acid
Systematic Name
(1S,2R)-3-oxo-2-(4'-hydroxy-2'Z-pentenyl)-cyclopentaneacetic acid
Synonyms
LM ID
LMFA02020008
Formula
C12H18O4
Exact Mass
Calculate m/z
226.12051
Sum Composition
FA 12:3;O2
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Jasmonic acids [FA0202]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
KLPBEXRQJBKPDM-VFERKYTESA-N
InChi (Click to copy)
InChI=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
SMILES (Click to copy)
C(C[C@H]1[C@@H](C/C=C\C(O)C)C(=O)CC1)(=O)O

Other Databases

CHEBI ID
165792
PubChem CID
16061085

Calculated Physicochemical Properties

Heavy Atoms 16
Rings 1
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 231.04
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 1.67
Molar Refractivity 59.42

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Created at
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Updated at
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