In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/20:4(5Z,8Z,10E,14Z)(12OH[S]))
Systematic Name
1-hexadecanoyl-2-(12S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20010002
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
797.557072
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
YQWFSBLEXGUMGO-GZXBEVTESA-N
InChi (Click to copy)
InChI=1S/C44H80NO9P/c1-6-8-10-12-14-15-16-17-18-19-23-27-31-35-43(47)51-39-42(40-53-55(49,50)52-38-37-45(3,4)5)54-44(48)36-32-28-24-21-20-22-26-30-34-41(46)33-29-25-13-11-9-7-2/h21-22,24-26,29-30,34,41-42,46H,6-20,23,27-28,31-33,35-40H2,1-5H3/b24-21-,26-22-,29-25-,34-30+/t41-,42+/m0/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
55
Rings
0
Aromatic Rings
0
Rotatable Bonds
40
Van der Waals Molecular Volume
863.86
Topological Polar Surface Area
131.42
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
10
logP
11.96
Molar Refractivity
226.34