In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-pentadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010467
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
725.499557
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
MQYXRLOJMZSONC-RUFREIRGSA-N
InChi (Click to copy)
InChI=1S/C40H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,25,27,38H,3-10,12,14-16,19,22-24,26,28-37,41H2,1-2H3,(H,44,45)/b13-11-,18-17-,21-20-,27-25-/t38-/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\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
38
Van der Waals Molecular Volume
785.87
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
12.37
Molar Refractivity
208.06