In-Silico Structure Database (LMISSD)

Common Name
PE(20:1(13E)/20:0)
Systematic Name
1-(13E-eicosenoyl)-2-eicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010157
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
801.624757
Formula
C45H88NO8P
Predict MS/MS spectrum (Neg. Mode)
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
DNXJUKUMSVLTIF-IRDPYGNZSA-N
InChi (Click to copy)
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,43H,3-12,14,16-42,46H2,1-2H3,(H,49,50)/b15-13+/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 880.29
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.99
Molar Refractivity 231.42