Structure Database (LMSD)

Common Name
11,12-EpETrE
Systematic Name
(5E,8Z)-10-{3-[(2E)-oct-2-en-1-yl]oxiran-2-yl}deca-5,8-dienoic acid
Synonyms
LM ID
LMFA03090010
Formula
C20H32O3
Exact Mass
Calculate m/z
320.235145
Sum Composition
FA 20:4;O
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View ion mobility data

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Eicosanoids [FA03]
Hepoxilins [FA0309]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Epoxy fatty acids [FA0107]

String Representations

InChiKey (Click to copy)
DXOYQVHGIODESM-IQCOFVSKSA-N
InChi (Click to copy)
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6+,12-9+,13-10-
SMILES (Click to copy)
CCCCC/C=C/CC1OC1C/C=C\C/C=C/CCCC(=O)O

Other Databases

HMDB ID
HMDB0004673
PubChem CID
53480479

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 1
Aromatic Rings 0
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
-
Updated at
-