In-Silico Structure Database (LMISSD)
Common Name
PE(13:0/18:3(6Z,9Z,12Z))
Systematic Name
1-tridecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphoethanolamine
LM ID
LMGP02010392
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
671.452607
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphoethanolamines [GP02]
Diacylglycerophosphoethanolamines [GP0201]
String Representations
InChiKey (Click to copy)
IMXXFTHEXDUWEB-MZTBMDAMSA-N
InChi (Click to copy)
InChI=1S/C36H66NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-36(39)45-34(33-44-46(40,41)43-31-30-37)32-42-35(38)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,19,21,34H,3-10,12,14-15,18,20,22-33,37H2,1-2H3,(H,40,41)/b13-11-,17-16-,21-19-/t34-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)OCCN)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
46
Rings
0
Aromatic Rings
0
Rotatable Bonds
35
Van der Waals Molecular Volume
719.31
Topological Polar Surface Area
134.38
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
8
logP
11.03
Molar Refractivity
189.68