In-Silico Structure Database (LMISSD)
Common Name
PC(O-16:0/22:2(13Z,16Z))
Systematic Name
1-hexadecyl-2-(13Z,16Z-docosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020191
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
799.645492
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]
String Representations
InChiKey (Click to copy)
XEARCBSNHUZUFX-QJXAMRCTSA-N
InChi (Click to copy)
InChI=1S/C46H90NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/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(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
44
Van der Waals Molecular Volume
888.80
Topological Polar Surface Area
94.12
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
14.69
Molar Refractivity
234.21