In-Silico Structure Database (LMISSD)
Common Name
PE(22:2(13Z,16Z)/17:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-heptadecanoyl-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02011079
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
785.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
UPVYAOJZFHDZEO-GZHHDXNOSA-N
InChi (Click to copy)
InChI=1S/C44H84NO8P/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/h11,13,17,19,42H,3-10,12,14-16,18,20-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
860.35
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
14.38
Molar Refractivity
226.71