In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/22:0)
Systematic Name
1-(1Z-octadecenyl)-2-docosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030058
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
787.645492
Formula
C45H90NO7P
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)
BSHHCPATECINMP-AZRNAUBQSA-N
InChi (Click to copy)
InChI=1S/C45H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h37,40,44H,3-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b40-37-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 874.14
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.81
Molar Refractivity 231.03