In-Silico Structure Database (LMISSD)
Common Name
PE(20:1(11Z)/17:2(9Z,12Z))
Systematic Name
1-(11Z-eicosenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010851
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.546507
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
SCBDNAJSFAQRLZ-BYFSXFOESA-N
InChi (Click to copy)
InChI=1S/C42H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10,12,16-19,40H,3-9,11,13-15,20-39,43H2,1-2H3,(H,46,47)/b12-10-,18-16-,19-17-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCC/C=C\C/C=C\CCCC)=O)COC(CCCCCCCCC/C=C\CCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
823.11
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.37
Molar Refractivity
217.38