In-Silico Structure Database (LMISSD)

Common Name
PE(20:1(11Z)/13:0)
Systematic Name
1-(11Z-eicosenoyl)-2-tridecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010842
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
703.515207
Formula
C38H74NO8P
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)
AWKBVDCOSUUTPO-RDUIHUIXSA-N
InChi (Click to copy)
InChI=1S/C38H74NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39)47-38(41)31-29-27-25-22-14-12-10-8-6-4-2/h16-17,36H,3-15,18-35,39H2,1-2H3,(H,42,43)/b17-16-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 0
Aromatic Rings 0
Rotatable Bonds 39
Van der Waals Molecular Volume 759.19
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 12.26
Molar Refractivity 199.10