Structure Database (LMSD)

Common Name
13(14)-EpDPE
Systematic Name
(+/-)-13(14)-epoxy-4Z,7Z,10Z,16Z,19Z-docosapentaenoic acid
Synonyms
LM ID
LMFA04000036
Formula
C22H32O3
Exact Mass
Calculate m/z
344.235145
Sum Composition
FA 22:6;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Docosanoids [FA04]
Other Docosanoids [FA0400]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
DCFKVKFLEPMEGT-UQZHZJRSSA-N
InChi (Click to copy)
InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-
SMILES (Click to copy)
C(CC/C=C\C/C=C\C/C=C\CC1OC1C/C=C\C/C=C\CC)(=O)O

Other Databases

CHEBI ID
136563
PubChem CID
11674605

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 1
Aromatic Rings 0
Rotatable Bonds 14
Van der Waals Molecular Volume 387.33
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.33
Molar Refractivity 105.63

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Created at
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Updated at
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