In-Silico Structure Database (LMISSD)

Common Name
PG(P-18:0/20:0)
Systematic Name
1-(1Z-octadecenyl)-2-eicosanoyl-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030046
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
790.608773
Formula
C44H87O9P
Predict MS/MS spectrum (Neg. Mode)
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]
Glycerophosphoglycerols [GP04]
1-(1Z-alkenyl),2-acylglycerophosphoglycerols [GP0403]

String Representations

InChiKey (Click to copy)
GKBADCAQMZLZLF-GFGQAVJGSA-N
InChi (Click to copy)
InChI=1S/C44H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,42-43,45-46H,3-34,36,38-41H2,1-2H3,(H,48,49)/b37-35-/t42-,43+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCCCCCCCCCCCCCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 863.42
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 14.71
Molar Refractivity 226.35