In-Silico Structure Database (LMISSD)
Common Name
PC(18:0/20:2(5Z,8Z))
Systematic Name
1-octadecanoyl-2-(5Z,8Z-eicosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010791
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)
GLXDNQSTXPWTMM-XAWGDAPISA-N
InChi (Click to copy)
InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h25,27,31,33,44H,6-24,26,28-30,32,34-43H2,1-5H3/b27-25-,33-31-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\CCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCC)=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