Structure Database (LMSD)

Common Name
(+/-)8,9-EpETrE-d11
Systematic Name
(+/-)8(9)-epoxy-5Z,11Z,14Z-eicosatrienoic-16,16,17,17,18,18,19,19,20,20,20-d11
Synonyms
  • 8(9)-EET-d11
LM ID
LMFA03080027
Formula
C20H21D11O3
Exact Mass
Calculate m/z
331.30419
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Epoxyeicosatrienoic acids [FA0308]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthetic deuterated standard

String Representations

InChiKey (Click to copy)
DBWQSCSXHFNTMO-BCEMLEMNSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-12-15-18-19(23-18)16-13-10-11-14-17-20(21)22/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3,(H,21,22)/b7-6-,12-9-,13-10-/i1D3,2D2,3D2,4D2,5D2
SMILES (Click to copy)
C(C1OC1C/C=C\CCCC(=O)O)/C=C\C/C=C\C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]

Other Databases

Cayman ID
10009532

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings
Rotatable Bonds 14
Van der Waals Molecular Volume 358.01
Topological Polar Surface Area 49.83
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.00
Molar Refractivity 96.58

Admin

Created at
3rd Dec 2024
Updated at
5th Dec 2024