Structure Database (LMSD)

Common Name
11(12)-EpETE
Systematic Name
(+/-)-11(12)-epoxy-5Z,8Z,14Z,17Z-eicosatetraenoic acid
Synonyms
LM ID
LMFA03000002
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

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Other Eicosanoids [FA0300]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
QHOKDYBJJBDJGY-BVILWSOJSA-N
InChi (Click to copy)
InChI=1S/C20H30O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h3-4,6,8-10,12-13,18-19H,2,5,7,11,14-17H2,1H3,(H,21,22)/b4-3-,8-6-,12-9-,13-10-
SMILES (Click to copy)
C(CCC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
137267
PubChem CID
16061087

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 355.37
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.78
Molar Refractivity 96.49

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Created at
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Updated at
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