In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/8:1(6E)(5OH,8Ke))
Systematic Name
1-hexadecanoyl-2-(5-hydroxy-8-oxo-6E-octenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010016
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
649.395487
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
LQATVQHXAXOSAU-IAPGDYFDSA-N
InChi (Click to copy)
InChI=1S/C32H60NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31(36)40-27-30(28-42-44(38,39)41-26-24-33(2,3)4)43-32(37)23-18-20-29(35)21-19-25-34/h19,21,25,29-30,35H,5-18,20,22-24,26-28H2,1-4H3/b21-19+/t29?,30-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC(O)/C=C/C=O)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
44
Rings
0
Aromatic Rings
0
Rotatable Bonds
32
Van der Waals Molecular Volume
670.33
Topological Polar Surface Area
148.49
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
11
logP
7.13
Molar Refractivity
171.61