Structure Database (LMSD)

Common Name
alpha-Licanic acid
Systematic Name
4-oxo-9Z,11E,13E-octadecatrienoic acid
Synonyms
  • (9Z,11E,13E)-4-Oxooctadeca-9,11,13-trienoic acid
  • Couepic acid
  • Couepinic acid
  • Coupenic acid
LM ID
LMFA02000273
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
DTRGDWOPRCXRET-WPOADVJFSA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(19)15-16-18(20)21/h5-10H,2-4,11-16H2,1H3,(H,20,21)/b6-5+,8-7+,10-9-
SMILES (Click to copy)
OC(=O)CCC(=O)CCCC/C=C\C=C\C=C\CCCC

Other Databases

KEGG ID
C08319
CHEBI ID
28771
PubChem CID
5281118
PlantFA ID
10195

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 333.13
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 4.84
Molar Refractivity 87.29

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Created at
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Updated at
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