Structure Database (LMSD)

O O OH
Common Name
9-oxo-5E,7Z,11Z,14Z-eicosatetraenoic acid
Systematic Name
9-oxo-5E,7Z,11Z,14Z-eicosatetraenoic acid
Synonyms
  • 5,7,11,14-Eicosatetraenoic acid, 9-oxo-, (E,Z,Z,Z)-
LM ID
LMFA03060060
Formula
C20H30O3
Exact Mass
Calculate m/z
318.219495
Sum Composition
FA 20:5;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hydroxy/hydroperoxyeicosatetraenoic acids [FA0306]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]

String Representations

InChiKey (Click to copy)
STWROVCBKOAVDG-DLJQHUEDSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-10-13-16-19(21)17-14-11-9-12-15-18-20(22)23/h6-7,9-11,13-14,17H,2-5,8,12,15-16,18H2,1H3,(H,22,23)/b7-6-,11-9+,13-10-,17-14-
SMILES (Click to copy)
C(CCC/C=C/C=C\C(=O)C/C=C\C/C=C\CCCCC)(=O)O

References

Other Databases

LIPIDAT ID
4641
PubChem CID
5312980

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 0
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 365.09
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.40
Molar Refractivity 96.43

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Created at
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Updated at
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