In-Silico Structure Database (LMISSD)

Common Name
PE(14:1(9Z)/21:0)
Systematic Name
1-(9Z-tetradecenoyl)-2-heneicosanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010446
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
731.546507
Formula
C40H78NO8P
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)
NRMPRYGMIPIJER-UAQMVCKTSA-N
InChi (Click to copy)
InChI=1S/C40H78NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,38H,3-9,11,13-37,41H2,1-2H3,(H,44,45)/b12-10-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 50
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 793.79
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.04
Molar Refractivity 208.34