In-Silico Structure Database (LMISSD)
Common Name
PE(16:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-hexadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011223
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
711.483907
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
VEDXGCJMLWGROU-RBVMJMICSA-N
InChi (Click to copy)
InChI=1S/C39H70NO8P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,22,24,37H,3-4,6,8-10,12,14-16,19-21,23,25-36,40H2,1-2H3,(H,43,44)/b7-5-,13-11-,18-17-,24-22-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
49
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
768.57
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.98
Molar Refractivity
203.44