Structure Database (LMSD)

Common Name
8R,9S-EpETrE
Systematic Name
8R,9S-epoxy-5Z,11Z,14Z-eicosatrienoic acid
Synonyms
  • 8R,9S-EET
LM ID
LMFA03080018
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

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)
DBWQSCSXHFNTMO-QJVNBQAESA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/t18-,19+/m0/s1
SMILES (Click to copy)
C([C@@H]1O[C@@H]1C/C=C\CCCC(=O)O)/C=C\C/C=C\CCCCC

Other Databases

CHEBI ID
132303
PubChem CID
40490662
SwissLipids ID
SLM:000501490

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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