In-Silico Structure Database (LMISSD)
Common Name
PC(18:3(6Z,9Z,12Z)/18:1(11Z))
Systematic Name
1-(6Z,9Z,12Z-octadecatrienoyl)-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012174
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
781.562157
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Glycerophosphocholines [GP01]
Diacylglycerophosphocholines [GP0101]
String Representations
InChiKey (Click to copy)
FSIVQVROUQUYAU-ODKKILQESA-N
InChi (Click to copy)
InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16-17,19-20,22,26,28,42H,6-13,15,18,21,23-25,27,29-41H2,1-5H3/b16-14-,19-17-,22-20-,28-26-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCC)=O)COC(CCCC/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
54
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
855.07
Topological Polar Surface Area
111.19
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
9
logP
12.70
Molar Refractivity
224.44