In-Silico Structure Database (LMISSD)
Common Name
PC(22:2(13Z,16Z)/17:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-heptadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01012043
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.640407
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
AHGCIHFGFZLALQ-QJXAMRCTSA-N
InChi (Click to copy)
InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-21-19-17-15-13-11-9-7-2/h14,16,20,22,45H,6-13,15,17-19,21,23-44H2,1-5H3/b16-14-,22-20-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
912.25
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
14.32
Molar Refractivity
238.48