In-Silico Structure Database (LMISSD)
Common Name
PC(P-18:0/20:2(11Z,14Z))
Systematic Name
1-(1Z-octadecenyl)-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01030066
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.629842
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
String Representations
InChiKey (Click to copy)
HAUOVKKYZIZSBI-FFYHKPHCSA-N
InChi (Click to copy)
InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,38,41,45H,6-13,15,17-19,21,23-37,39-40,42-44H2,1-5H3/b16-14-,22-20-,41-38-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
886.16
Topological Polar Surface Area
94.12
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
14.53
Molar Refractivity
233.37