In-Silico Structure Database (LMISSD)
Common Name
PC(24:1(15Z)/18:3(6Z,9Z,12Z))
Systematic Name
1-(15Z-tetracosenoyl)-2-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012243
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)
GBIZLQLECZADGM-UDTGXXMFSA-N
InChi (Click to copy)
InChI=1S/C50H92NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h15,17,20-22,28,33,35,48H,6-14,16,18-19,23-27,29-32,34,36-47H2,1-5H3/b17-15-,22-20-,28-21-,35-33-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCC/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