In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/19:0)
Systematic Name
1-eicosyl-2-nonadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020077
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
775.645492
Formula
C44H90NO7P
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-alkyl,2-acylglycerophosphoethanolamines [GP0202]

String Representations

InChiKey (Click to copy)
MCJOKLHUGODKBY-VZUYHUTRSA-N
InChi (Click to copy)
InChI=1S/C44H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45)52-44(46)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h43H,3-42,45H2,1-2H3,(H,47,48)/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 859.48
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.58
Molar Refractivity 227.25