In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/13:0)
Systematic Name
1-(1Z-octadecenyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02030035
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
661.504642
Formula
C36H72NO7P
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)
BETUQIMDJYLVJE-HWZZGRHZSA-N
InChi (Click to copy)
InChI=1S/C36H72NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-31-41-33-35(34-43-45(39,40)42-32-30-37)44-36(38)29-27-25-23-21-14-12-10-8-6-4-2/h28,31,35H,3-27,29-30,32-34,37H2,1-2H3,(H,39,40)/b31-28-/t35-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 45
Rings 0
Aromatic Rings 0
Rotatable Bonds 37
Van der Waals Molecular Volume 718.44
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 12.30
Molar Refractivity 189.48