In-Silico Structure Database (LMISSD)

Common Name
PE(P-18:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)(14OH))
Systematic Name
1-(1Z-octadecenyl)-2-(14-HDoHE)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP20020015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
791.546507
Formula
C45H78NO8P
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Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphoethanolamines [GP2002]

String Representations

InChiKey (Click to copy)
JLRGEXVZRFPGSD-DZAZWCTESA-N
InChi (Click to copy)
InChI=1S/C45H78NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-20-23-26-30-34-39-51-41-44(42-53-55(49,50)52-40-38-46)54-45(48)37-33-29-25-22-19-18-21-24-28-32-36-43(47)35-31-27-10-8-6-4-2/h6,8,18-19,24-25,27-29,31-32,34,36,39,43-44,47H,3-5,7,9-17,20-23,26,30,33,35,37-38,40-42,46H2,1-2H3,(H,49,50)/b8-6-,19-18-,28-24-,29-25-,31-27-,36-32+,39-34-/t43?,44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\C(O)C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 40
Van der Waals Molecular Volume 867.09
Topological Polar Surface Area 137.54
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 8
logP 13.72
Molar Refractivity 232.37