In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-eicosyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020083
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.598542
Formula
C45H84NO7P
Predict MS/MS spectrum (Neg. Mode)
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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)
ARKSAPSHAHLFMR-NVLVQBONSA-N
InChi (Click to copy)
InChI=1S/C45H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46)53-45(47)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-43,46H2,1-2H3,(H,48,49)/b14-12-,20-18-,26-24-,32-30-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 866.22
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 15.08
Molar Refractivity 231.49