In-Silico Structure Database (LMISSD)

Common Name
PE(P-20:0/21:0)
Systematic Name
1-(1Z-eicosenyl)-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030087
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
801.661142
Formula
C46H92NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
DLHJJSHFSFAIEW-ZUELBQRLSA-N
InChi (Click to copy)
InChI=1S/C46H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47)43-51-41-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38,41,45H,3-37,39-40,42-44,47H2,1-2H3,(H,49,50)/b41-38-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 891.44
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 16.20
Molar Refractivity 235.65