In-Silico Structure Database (LMISSD)

Common Name
PG(O-20:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-eicosyl-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04020064
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
810.577473
Formula
C46H83O9P
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-alkyl,2-acylglycerophosphoglycerols [GP0402]

String Representations

InChiKey (Click to copy)
VZDICXMLMQPNSH-MBMVDLMUSA-N
InChi (Click to copy)
InChI=1S/C46H83O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-52-42-45(43-54-56(50,51)53-41-44(48)40-47)55-46(49)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,32,44-45,47-48H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31,33-43H2,1-2H3,(H,50,51)/b8-6-,14-12-,20-18-,26-24-,32-30-/t44-,45+/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)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 887.46
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 14.53
Molar Refractivity 235.95