In-Silico Structure Database (LMISSD)

Common Name
PE(O-20:0/18:3(6Z,9Z,12Z))
Systematic Name
1-eicosyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020074
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.582892
Formula
C43H82NO7P
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)
QWZSGIMCDJIYQN-XLZAQUBQSA-N
InChi (Click to copy)
InChI=1S/C43H82NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,42H,3-11,13,15-17,19-21,23-25,27,29-41,44H2,1-2H3,(H,46,47)/b14-12-,22-18-,28-26-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 834.26
Topological Polar Surface Area 117.31
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 14.52
Molar Refractivity 222.35