In-Silico Structure Database (LMISSD)
Common Name
PC(P-20:0/17:1(9Z))
Systematic Name
1-(1Z-eicosenyl)-2-(9Z-heptadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01030083
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
785.629842
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
String Representations
InChiKey (Click to copy)
VSDMIHBQDWSLQW-JDSUKRDLSA-N
InChi (Click to copy)
InChI=1S/C45H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h19,21,37,40,44H,6-18,20,22-36,38-39,41-43H2,1-5H3/b21-19-,40-37-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCC)=O)CO/C=C\CCCCCCCCCCCCCCCCCC
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
871.50
Topological Polar Surface Area
94.12
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
14.36
Molar Refractivity
228.85