In-Silico Structure Database (LMISSD)
Common Name
PE(17:1(9Z)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(9Z-heptadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010583
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
751.515207
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
FUGOLECXRSCTDY-CUXNRXKXSA-N
InChi (Click to copy)
InChI=1S/C42H74NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,16-19,21,23,27,29,40H,3-10,12,14-15,20,22,24-26,28,30-39,43H2,1-2H3,(H,46,47)/b13-11-,18-16-,19-17-,23-21-,29-27-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCC/C=C\CCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
817.83
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
12.92
Molar Refractivity
217.20