In-Silico Structure Database (LMISSD)

Common Name
PE(14:0/20:1(11Z))
Systematic Name
1-tetradecanoyl-2-(11Z-eicosenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010415
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
717.530857
Formula
C39H76NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

String Representations

InChiKey (Click to copy)
BPFXNETZQIVTNB-OBYUZFALSA-N
InChi (Click to copy)
InChI=1S/C39H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30-32-39(42)48-37(36-47-49(43,44)46-34-33-40)35-45-38(41)31-29-27-25-23-21-14-12-10-8-6-4-2/h16-17,37H,3-15,18-36,40H2,1-2H3,(H,43,44)/b17-16-/t37-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 49
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 776.49
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.65
Molar Refractivity 203.72