In-Silico Structure Database (LMISSD)
Common Name
PC(20:3(8Z,11Z,14Z)/18:1(11Z))
Systematic Name
1-(8Z,11Z,14Z-eicosatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012206
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
809.593457
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
QFSNCHKAROIETO-SSTUGHORSA-N
InChi (Click to copy)
InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,25-26,44H,6-13,15,18,21,23-24,27-43H2,1-5H3/b16-14-,19-17-,22-20-,26-25-/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
References
Comments
Yeast Metabolome Database (http://www.ymdb.ca)
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
56
Rings
0
Aromatic Rings
0
Rotatable Bonds
42
Van der Waals Molecular Volume
889.67
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
13.48
Molar Refractivity
233.67