In-Silico Structure Database (LMISSD)
Common Name
PC(20:3(5Z,8Z,11Z)/22:1(13Z))
Systematic Name
1-(5Z,8Z,11Z-eicosatrienoyl)-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012205
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
865.656057
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
QLUBHBLHAFOGNI-FLBVHRRTSA-N
InChi (Click to copy)
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h20-23,28,30,34,36,48H,6-19,24-27,29,31-33,35,37-47H2,1-5H3/b22-20-,23-21-,30-28-,36-34-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O
References
Comments
Yeast Metabolome Database (http://www.ymdb.ca)
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
60
Rings
0
Aromatic Rings
0
Rotatable Bonds
46
Van der Waals Molecular Volume
958.87
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
15.04
Molar Refractivity
252.14