In-Silico Structure Database (LMISSD)

Common Name
PG(P-18:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(1Z-octadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030050
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
780.530523
Formula
C44H77O9P
Predict MS/MS spectrum (Neg. Mode)
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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)
NXUCHLQPXYUADK-IEIHOVPZSA-N
InChi (Click to copy)
InChI=1S/C44H77O9P/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/h5,7,11,13,17,19,22,24,28,30,35,37,42-43,45-46H,3-4,6,8-10,12,14-16,18,20-21,23,25-27,29,31-34,36,38-41H2,1-2H3,(H,48,49)/b7-5-,13-11-,19-17-,24-22-,30-28-,37-35-/t42-,43+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=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 40
Van der Waals Molecular Volume 850.22
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.59
Molar Refractivity 225.88