Structure Database (LMSD)

Common Name
9,10-Epoxy-12-octadecynoic acid
Systematic Name
9,10-Epoxy-octadec-12-ynoic acid
Synonyms
  • 3-(2-Octynyl)-oxiraneoctanoic acid
LM ID
LMFA01070028
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]
Fatty Acids and Conjugates [FA01]
Epoxy fatty acids [FA0107]
Unsaturated fatty acids [FA0103]
Octadecanoids [FA02]

String Representations

InChiKey (Click to copy)
WBLXRDBPMRYRBK-UHFFFAOYSA-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/h16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)
SMILES (Click to copy)
C(CCCCCCCC1OC1CC#CCCCCC)(=O)O

References

Other Databases

PubChem CID
129681591
PlantFA ID
10444

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 326.05
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.12
Molar Refractivity 86.17

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Created at
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Updated at
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