In-Silico Structure Database (LMISSD)
Common Name
PC(22:2(13Z,16Z)/18:1(11Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012230
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
839.640407
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
JEEDOLIAMMVOTO-IMLSBYECSA-N
InChi (Click to copy)
InChI=1S/C48H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,46H,6-13,15,18,21,23-45H2,1-5H3/b16-14-,19-17-,22-20-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O
References
Comments
Yeast Metabolome Database (http://www.ymdb.ca)
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
58
Rings
0
Aromatic Rings
0
Rotatable Bonds
45
Van der Waals Molecular Volume
926.91
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
14.49
Molar Refractivity
243.00