Structure Database (LMSD)
Common Name
8,9-11,12-diepoxy-13-hydroxyeicosadienoic acid
Systematic Name
8,9;11,12-diepoxy-13R-hydroxy-5Z,14Z-eicosadienoic acid
Synonyms
- 8,9-11,12-DiEp-13-HEDE
- DiEpHEDE
LM ID
LMFA03000035
Formula
Exact Mass
Calculate m/z
352.224975
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of 8,9-11,12-diepoxy-13-hydroxyeicosadienoic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NNESHPVDBNUTIY-DFKICKGFSA-N
InChi (Click to copy)
InChI=1S/C20H32O5/c1-2-3-4-6-9-12-15(21)18-20(25-18)19-16(24-19)13-10-7-5-8-11-14-17(22)23/h5,7,9,12,15-16,18-21H,2-4,6,8,10-11,13-14H2,1H3,(H,22,23)/b7-5-,12-9-/t15-,16?,18?,19?,20?/m1/s1
SMILES (Click to copy)
C(CCC/C=C\CCC1OC1C1OC1[C@H](O)/C=C\CCCCC)(=O)O
References
Calculated Physicochemical Properties
Heavy Atoms
25
Rings
2
Aromatic Rings
0
Rotatable Bonds
14
Van der Waals Molecular Volume
365.87
Topological Polar Surface Area
82.59
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
5.04
Molar Refractivity
99.03
Admin
Created at
22nd Sep 2022
Updated at
22nd Sep 2022