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
No other lipid differing only in stereochemistry/bond geometry found
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
Classification
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
Other Databases
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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