In-Silico Structure Database (LMISSD)

Common Name
PE(18:1(11E)/22:0)
Systematic Name
1-(11E-octadecenoyl)-2-docosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010158
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
801.624757
Formula
C45H88NO8P
Predict MS/MS spectrum (Neg. Mode)
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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]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
JGMWJJBIUSDLBE-WZQKQYGWSA-N
InChi (Click to copy)
InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,43H,3-13,15,17-42,46H2,1-2H3,(H,49,50)/b16-14+/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C/CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 46
Van der Waals Molecular Volume 880.29
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 14.99
Molar Refractivity 231.42