Structure Database (LMSD)

OH O O
Common Name
15R,16S-epoxy-9Z,12E-octadienoic acid
Systematic Name
15R,16S-epoxy-9Z,12E-octadienoic acid
Synonyms
  • 9,12-Tetradecadienoic acid, 14-[(2S,3R)-3-ethyl-2-oxiranyl]-, (9Z,12E)-
LM ID
LMFA02000305
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)
HKSDVVJONLXYKL-HGPZTKBUSA-N
InChi (Click to copy)
InChI=1S/C18H30O3/c1-2-16-17(21-16)14-12-10-8-6-4-3-5-7-9-11-13-15-18(19)20/h4,6,10,12,16-17H,2-3,5,7-9,11,13-15H2,1H3,(H,19,20)/b6-4-,12-10+/t16-,17+/m1/s1
SMILES (Click to copy)
C([C@H]1O[C@H]1C/C=C/C/C=C\CCCCCCCC(O)=O)C

References

Other Databases

PubChem CID
131839807
PlantFA ID
10525

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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