In-Silico Structure Database (LMISSD)
Common Name
PC(16:0/4:0(4Ke))
Systematic Name
1-hexadecanoyl-2-(4-oxobutyryl)-sn-glycero-3-phosphocholine
LM ID
LMGP20010021
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
579.353622
Formula
Main
Classification
Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphocholines [GP2001]
String Representations
InChiKey (Click to copy)
BHSGUPRVLFLKQP-AREMUKBSSA-N
InChi (Click to copy)
InChI=1S/C28H54NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-27(31)35-24-26(38-28(32)20-18-22-30)25-37-39(33,34)36-23-21-29(2,3)4/h22,26H,5-21,23-25H2,1-4H3/t26-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC=O)=O)COC(CCCCCCCCCCCCCCC)=O
References
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
39
Rings
0
Aromatic Rings
0
Rotatable Bonds
29
Van der Waals Molecular Volume
594.98
Topological Polar Surface Area
128.26
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
10
logP
6.54
Molar Refractivity
151.33