In-Silico Structure Database (LMISSD)

Common Name
PG(P-16:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(1Z-hexadecenyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)
LM ID
LMGP04030027
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
782.546173
Formula
C44H79O9P
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)
NSKHMQOAOIMAFI-NGYKTKONSA-N
InChi (Click to copy)
InChI=1S/C44H79O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-44(47)53-43(41-52-54(48,49)51-39-42(46)38-45)40-50-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,24,26,35,37,42-43,45-46H,3-10,12,14-16,18,20,23,25,27-34,36,38-41H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-21-,26-24-,37-35-/t42-,43+/m0/s1
SMILES (Click to copy)
[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)OC[C@@]([H])(O)CO)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 852.86
Topological Polar Surface Area 131.75
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 9
logP 13.81
Molar Refractivity 225.97