In-Silico Structure Database (LMISSD)

Common Name
PG(P-16:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030022
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
752.499223
Formula
C42H73O9P
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)
UUQPRIWGUQRPEB-JRAKPLBISA-N
InChi (Click to copy)
InChI=1S/C42H73O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-42(45)51-41(39-50-52(46,47)49-37-40(44)36-43)38-48-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,33,35,40-41,43-44H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-32,34,36-39H2,1-2H3,(H,46,47)/b7-5-,13-11-,19-17-,22-21-,28-26-,35-33-/t40-,41+/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\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 815.62
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 12.81
Molar Refractivity 216.65