In-Silico Structure Database (LMISSD)

Common Name
PE(O-18:0/16:0)
Systematic Name
1-octadecyl-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020094
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
705.567242
Formula
C39H80NO7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
FENSRZKRANTRCP-KXQOOQHDSA-N
InChi (Click to copy)
InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 772.98
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 13.63
Molar Refractivity 204.17