Structure Database (LMSD)

Common Name
12,13S-EOT
Systematic Name
12,13S-epoxy-9Z,11,15Z-octadecatrienoic acid
Synonyms
  • (9Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoate
  • (9Z,15Z)-(13S)-12,13-Epoxyoctadeca-9,11,15-trienoic acid
  • 12,13(S)-EOT
  • 12,13(S)-epoxy-9(Z),11,15(Z)-octadecatrienoic acid
LM ID
LMFA02000053
Formula
C18H28O3
Exact Mass
Calculate m/z
292.203845
Sum Composition
FA 18:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
YZBZORUZOSCZRN-DSRRMRMISA-N
InChi (Click to copy)
InChI=1S/C18H28O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h3,8,10-11,14,16H,2,4-7,9,12-13,15H2,1H3,(H,19,20)/b10-3-,11-8-,17-14+/t16-/m0/s1
SMILES (Click to copy)
C1(/O[C@H]/1C/C=C\CC)=C\C=C/CCCCCCCC(O)=O

Other Databases

KEGG ID
C04672
CHEBI ID
180940
PubChem CID
5280712

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 1
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 323.41
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 5.28
Molar Refractivity 86.61

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Updated at
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