Structure Database (LMSD)
Common Name
11,12-DiHETrE-EA
Systematic Name
N-((+/-)-11,12-dihydroxy-5Z,8Z,14Z-eicosatrienoyl)-ethanolamine
Synonyms
LM ID
LMFA08040036
Formula
Exact Mass
Calculate m/z
381.287909
Sum Composition
Status
Active
3D model of 11,12-DiHETrE-EA
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)
WYSZRDPBSSHJLF-KROJNAHFSA-N
InChi (Click to copy)
InChI=1S/C22H39NO4/c1-2-3-4-5-9-12-15-20(25)21(26)16-13-10-7-6-8-11-14-17-22(27)23-18-19-24/h6,8-10,12-13,20-21,24-26H,2-5,7,11,14-19H2,1H3,(H,23,27)/b8-6-,12-9-,13-10-
SMILES (Click to copy)
C(CCC/C=C\C/C=C\CC(O)C(O)C/C=C\CCCCC)(=O)NCCO
References
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
0
Aromatic Rings
0
Rotatable Bonds
17
Van der Waals Molecular Volume
424.76
Topological Polar Surface Area
89.79
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
4
logP
4.55
Molar Refractivity
113.38
Admin
Created at
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Updated at
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