In-Silico Structure Database (LMISSD)

Common Name
PE(16:1(9Z)/20:0)
Systematic Name
1-(9Z-hexadecenoyl)-2-eicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010529
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
745.562157
Formula
C41H80NO8P
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)
DWDUPRRUGYDGQF-QRMPNUHKSA-N
InChi (Click to copy)
InChI=1S/C41H80NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38,42H2,1-2H3,(H,45,46)/b16-14-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 811.09
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.43
Molar Refractivity 212.96