In-Silico Structure Database (LMISSD)

Common Name
PA(18:1(9Z)/4:0(4Ke))
Systematic Name
1-(9Z-octadecenoyl)-2-(4-oxobutyryl)-sn-glycero-3-phosphate
LM ID
LMGP20070019
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
520.280123
Formula
C25H45O9P
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MDLMOL SDF CSV TSV PNG
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Main

Classification

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

String Representations

InChiKey (Click to copy)
LRGUKMWMPRQYIR-DJYGDJEFSA-N
InChi (Click to copy)
InChI=1S/C25H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24(27)32-21-23(22-33-35(29,30)31)34-25(28)19-17-20-26/h9-10,20,23H,2-8,11-19,21-22H2,1H3,(H2,29,30,31)/b10-9-/t23-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)(O)O)([H])(OC(CCC=O)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 0
Aromatic Rings 0
Rotatable Bonds 26
Van der Waals Molecular Volume 529.44
Topological Polar Surface Area 136.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 9
logP 6.76
Molar Refractivity 134.80