In-Silico Structure Database (LMISSD)
Common Name
PE(15:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-pentadecanoyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010461
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
697.468257
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
GVDFMUXASLGAJL-PQZRPTSLSA-N
InChi (Click to copy)
InChI=1S/C38H68NO8P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39)34-44-37(40)30-28-26-24-22-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21,23,36H,3-4,6,8-10,12,14-16,19-20,22,24-35,39H2,1-2H3,(H,42,43)/b7-5-,13-11-,18-17-,23-21-/t36-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
48
Rings
0
Aromatic Rings
0
Rotatable Bonds
36
Van der Waals Molecular Volume
751.27
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.59
Molar Refractivity
198.82