In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/20:4(6E,8Z,11Z,14Z)(5OH[S]))
Systematic Name
1-hexadecanoyl-2-(5S-HETE)-sn-glycero-3-phosphocholine
LM ID
LMGP20010003
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)
IVTVKFZMSCWBFZ-NLLFLACQSA-N
InChi (Click to copy)
InChI=1S/C44H80NO9P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-33-41(46)34-32-36-44(48)54-42(40-53-55(49,50)52-38-37-45(3,4)5)39-51-43(47)35-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,30,33,41-42,46H,6-13,15,17-19,21,23-25,27,29,31-32,34-40H2,1-5H3/b16-14-,22-20-,28-26-,33-30+/t41-,42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC[C@H](O)/C=C/C=C\C/C=C\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