Structure Database (LMSD)

O O OH
Common Name
9,10-epoxy-3E,12Z-Octadecadienoic acid
Systematic Name
9,10-epoxy-3E,12Z-Octadecadienoic acid
Synonyms
  • 3,12-Octadecadienoic acid, 9,10-epoxy-, (3E,12Z)-
  • cis-9,10-Epoxy-trans-3,cis-12-octadecadienoic acid
LM ID
LMFA02000306
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)
ILGCWXMOGYJMJD-PWZCAXEFSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,9-10,12,16-17H,2-6,8,11,13-15H2,1H3,(H,19,20)/b10-7-,12-9+
SMILES (Click to copy)
O1C(CCCC/C=C/CC(=O)O)C1C/C=C\CCCCC

References

Other Databases

PubChem CID
131839808
PlantFA ID
10445

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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