Structure Database (LMSD)

O O OH
Common Name
11R,12S-EpETrE
Systematic Name
11R,12S-epoxy-5Z,8Z,14Z-eicosatrienoic acid
Synonyms
  • 11R,12S-EET
LM ID
LMFA03080015
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Epoxyeicosatrienoic acids [FA0308]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
DXOYQVHGIODESM-MFYAFOOZSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m0/s1
SMILES (Click to copy)
C(/C=C\C/C=C\CCCC(=O)O)[C@H]1O[C@H]1C/C=C\CCCCC

References

Other Databases

CHEBI ID
132277
PubChem CID
6440793
SwissLipids ID
SLM:000501489

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 358.01
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.00
Molar Refractivity 96.58

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Created at
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Updated at
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