In-Silico Structure Database (LMISSD)

Common Name
PE(P-20:0/17:0)
Systematic Name
1-(1Z-eicosenyl)-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030070
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
745.598542
Formula
C42H84NO7P
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]
1-(1Z-alkenyl),2-acylglycerophosphoethanolamines [GP0203]

String Representations

InChiKey (Click to copy)
SPJXDADFBWHOQY-IIKIFWEUSA-N
InChi (Click to copy)
InChI=1S/C42H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37-47-39-41(40-49-51(45,46)48-38-36-43)50-42(44)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h34,37,41H,3-33,35-36,38-40,43H2,1-2H3,(H,45,46)/b37-34-/t41-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 822.24
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.64
Molar Refractivity 217.18