In-Silico Structure Database (LMISSD)

Common Name
PE(20:1(11Z)/16:1(9Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(9Z-hexadecenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010848
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.546507
Formula
C41H78NO8P
Predict MS/MS spectrum (Neg. Mode)
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]

String Representations

InChiKey (Click to copy)
UBTNBSZLGQJLPI-HNNDRFCVSA-N
InChi (Click to copy)
InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h14,16-18,39H,3-13,15,19-38,42H2,1-2H3,(H,45,46)/b16-14-,18-17-/t39-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 51
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 808.45
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.20
Molar Refractivity 212.86