In-Silico Structure Database (LMISSD)
Common Name
PE(22:0/24:1(15Z))
Systematic Name
1-docosanoyl-2-(15Z-tetracosenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010292
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
885.718657
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
QUJHXIPEMHFFPK-TZYIPVKFSA-N
InChi (Click to copy)
InChI=1S/C51H100NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h17,19,49H,3-16,18,20-48,52H2,1-2H3,(H,55,56)/b19-17-/t49-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
61
Rings
0
Aromatic Rings
0
Rotatable Bonds
52
Van der Waals Molecular Volume
984.09
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
17.33
Molar Refractivity
259.13