In-Silico Structure Database (LMISSD)

Common Name
PE(20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010870
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
817.562157
Formula
C47H80NO8P
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]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
XRZUHOFZIRSWMJ-HYRAUDIFSA-N
InChi (Click to copy)
InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 899.05
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.43
Molar Refractivity 240.09