In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/22:2(13Z,16Z))
Systematic Name
1-hexadecanoyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011472
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
813.624757
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
YDPRTRLGCLYYCF-PCBXQKGDSA-N
InChi (Click to copy)
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,44H,6-13,15,17-19,22-43H2,1-5H3/b16-14-,21-20-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
894.95
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
13.93
Molar Refractivity
233.86