In-Silico Structure Database (LMISSD)
Common Name
PE(O-16:0/20:3(8Z,11Z,14Z))
Systematic Name
1-hexadecyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02020096
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.551592
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
1-alkyl,2-acylglycerophosphoethanolamines [GP0202]
String Representations
InChiKey (Click to copy)
RVYVWINSWQNZSR-YNJBXJGBSA-N
InChi (Click to copy)
InChI=1S/C41H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42)38-46-36-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,40H,3-10,12,14-16,18,20,23-39,42H2,1-2H3,(H,44,45)/b13-11-,19-17-,22-21-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
799.66
Topological Polar Surface Area
117.31
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
7
logP
13.74
Molar Refractivity
213.12