In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-pentadecanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010472
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
753.530857
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
ZUOSDGSPHKTWTC-VPKDSPBBSA-N
InChi (Click to copy)
InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,40H,3-10,12,14-16,19,22,24,26-39,43H2,1-2H3,(H,46,47)/b13-11-,18-17-,21-20-,25-23-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
820.47
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
13.15
Molar Refractivity
217.29