In-Silico Structure Database (LMISSD)

Common Name
PE(18:2(9Z,12Z)/16:0)
Systematic Name
1-(9Z,12Z-octadecadienoyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011194
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
715.515207
Formula
C39H74NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
XEPGAKWBGZDKCZ-NHCUFCNUSA-N
InChi (Click to copy)
InChI=1S/C39H74NO8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40)48-39(42)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,37H,3-10,12,14-16,19-36,40H2,1-2H3,(H,43,44)/b13-11-,18-17-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 773.85
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.42
Molar Refractivity 203.63