In-Silico Structure Database (LMISSD)

Common Name
PE(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/17:2(9Z,12Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011141
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
773.499557
Formula
C44H72NO8P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
KMGKDNLCCGZPOR-OQPZFKCISA-N
InChi (Click to copy)
InChI=1S/C44H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21-22,25-26,30,32,42H,3-4,6,8-9,14-15,20,23-24,27-29,31,33-41,45H2,1-2H3,(H,48,49)/b7-5-,12-10-,13-11-,18-16-,19-17-,22-21-,26-25-,32-30-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 844.51
Topological Polar Surface Area 134.38
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 8
logP 13.03
Molar Refractivity 226.15