In-Silico Structure Database (LMISSD)
Common Name
PE(18:0/20:4(5Z,8Z,11Z,13E)(15Ke))
Systematic Name
1-octadecanoyl-2-(15-Oxo-ETE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20010004
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.525772
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YPSYMUMQRVUERI-CVXAVEKGSA-N
InChi (Click to copy)
InChI=1S/C43H76NO9P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-27-24-21-18-15-16-19-22-25-29-33-40(45)32-28-6-4-2/h15-16,21-22,24-25,29,33,41H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\C(=O)CCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
843.92
Topological Polar Surface Area
151.45
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
9
logP
12.72
Molar Refractivity
222.30