In-Silico Structure Database (LMISSD)
Common Name
PE(O-20:0/17:2(9Z,12Z))
Systematic Name
1-eicosyl-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020070
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.582892
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
String Representations
InChiKey (Click to copy)
WLWBRVFLJGERKI-WWQHLBDBSA-N
InChi (Click to copy)
InChI=1S/C42H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,41H,3-9,11,13-15,17,19-40,43H2,1-2H3,(H,45,46)/b12-10-,18-16-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COCCCCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
51
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
819.60
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
14.35
Molar Refractivity
217.83