In-Silico Structure Database (LMISSD)

Common Name
PA(16:0/5:0(5Ke))
Systematic Name
1-hexadecanoyl-2-(5-oxo-valeroyl)-sn-glycero-3-phosphate
LM ID
LMGP20070015
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
508.280123
Formula
C24H45O9P
Download as...
MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerophospholipids [GP]
Oxidized glycerophospholipids [GP20]
Oxidized glycerophosphates [GP2007]

String Representations

InChiKey (Click to copy)
VBHDGFSMWJQFFD-JOCHJYFZSA-N
InChi (Click to copy)
InChI=1S/C24H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23(26)31-20-22(21-32-34(28,29)30)33-24(27)18-15-16-19-25/h19,22H,2-18,20-21H2,1H3,(H2,28,29,30)/t22-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCCC=O)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 514.78
Topological Polar Surface Area 136.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 6.60
Molar Refractivity 130.28