Structure Database (LMSD)

O O OH
Common Name
alpha-12(13)-EpODE
Systematic Name
12(13)-epoxy-9Z,15Z-octadecadienoic acid
Synonyms
LM ID
LMFA02000040
Formula
C18H30O3
Exact Mass
Calculate m/z
294.219495
Sum Composition
FA 18:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Octadecanoids [FA02]
Other Octadecanoids [FA0200]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
BKKGUKSHPCTUGE-OOHFSOINSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,16-17H,2,4-7,9,12-15H2,1H3,(H,19,20)/b10-3-,11-8-
SMILES (Click to copy)
C(CCCCCCC/C=C\CC1OC1C/C=C\CC)(=O)O

References

Other Databases

HMDB ID
HMDB0010200
CHEBI ID
88462
PubChem CID
16061061
PlantFA ID
10516

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 326.05
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.44
Molar Refractivity 87.44

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Created at
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Updated at
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