Structure Database (LMSD)

O OH OH O OH
Common Name
18-oxo-Resolvin E1
Systematic Name
18-oxo-5S,12R-dihydroxy-6Z,8E,10E,14Z,16E-eicosapentaenoic acid
Synonyms
  • 18-oxo-RvE1
LM ID
LMFA03140012
Formula
C20H28O5
Exact Mass
Calculate m/z
348.193675
Sum Composition
FA 20:6;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Resolvin Es [FA0314]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Oxo fatty acids [FA0106]
Hydroxy fatty acids [FA0105]

String Representations

InChiKey (Click to copy)
CMOJNYRANQREGD-IJDHQMKWSA-N
InChi (Click to copy)
InChI=1S/C20H28O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,18-19,22-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t18-,19+/m0/s1
SMILES (Click to copy)
C(CCC[C@H](O)/C=C\C=C\C=C\[C@H](O)C/C=C\C=C\C(=O)CC)(=O)O

References

Other Databases

CHEBI ID
131617
PubChem CID
25242251

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 380.03
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 3.69
Molar Refractivity 100.14

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Created at
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Updated at
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