In-Silico Structure Database (LMISSD)
Common Name
PC(P-18:1(9Z)/22:1(13Z))
Systematic Name
1-(1Z,9Z-octadecadienyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01030147
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
825.661142
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
1-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]
String Representations
InChiKey (Click to copy)
UMEDQTSZFVUAIR-PBXDXGQFSA-N
InChi (Click to copy)
InChI=1S/C48H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h20-23,40,43,47H,6-19,24-39,41-42,44-46H2,1-5H3/b22-20-,23-21-,43-40-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)CO/C=C\CCCCCC/C=C\CCCCCCCC
References
Comments
Yeast Metabolome Database (http://www.ymdb.ca)
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
920.76
Topological Polar Surface Area
94.12
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
8
logP
15.31
Molar Refractivity
242.61