Structure Database (LMSD)

O OH O
Common Name
12,13S-EpODE
Systematic Name
12,13S-epoxy-9Z,11-octadecadienoic acid
Synonyms
  • (9Z)-(13S)-12,13-Epoxyoctadeca-9,11-dienoic acid
LM ID
LMFA02000281
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)
ZFVKKBAQVWQQHP-ALADIWIOSA-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/h8,11,14,16H,2-7,9-10,12-13,15H2,1H3,(H,19,20)/b11-8-,17-14-/t16-/m0/s1
SMILES (Click to copy)
OC(=O)CCCCCCC/C=C\C=C1O[C@H]1CCCCC

References

Other Databases

KEGG ID
C04594
CHEBI ID
15654
PubChem CID
16061040

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 5.51
Molar Refractivity 86.70

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Created at
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Updated at
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