In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/18:3(6Z,9Z,12Z))
Systematic Name
1-tetradecanoyl-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011369
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
727.515207
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
VZQRMZUULSWEHB-XCFXQIAYSA-N
InChi (Click to copy)
InChI=1S/C40H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41(3,4)5)36-46-39(42)32-30-28-26-24-22-17-15-13-11-9-7-2/h14,16,19-20,23,25,38H,6-13,15,17-18,21-22,24,26-37H2,1-5H3/b16-14-,20-19-,25-23-/t38-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
50
Rings
0
Aromatic Rings
0
Rotatable Bonds
37
Van der Waals Molecular Volume
788.51
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
11.37
Molar Refractivity
206.06