In-Silico Structure Database (LMISSD)
Common Name
PC(14:0/20:3(8Z,11Z,14Z))
Systematic Name
1-tetradecanoyl-2-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011374
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
755.546507
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
ZAUFLMLTXNKVAB-AFYHZPHLSA-N
InChi (Click to copy)
InChI=1S/C42H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-17-15-13-11-9-7-2/h14,16,19-20,22-23,40H,6-13,15,17-18,21,24-39H2,1-5H3/b16-14-,20-19-,23-22-/t40-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
52
Rings
0
Aromatic Rings
0
Rotatable Bonds
39
Van der Waals Molecular Volume
823.11
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
12.15
Molar Refractivity
215.30