In-Silico Structure Database (LMISSD)

Common Name
PC(O-16:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-hexadecyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020066
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
793.598542
Formula
C46H84NO7P
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]
Glycerophosphocholines [GP01]
1-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
VGMPOLIXNOOTMT-HEYUSFSCSA-N
InChi (Click to copy)
InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-44H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,29-27-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 55
Rings 0
Aromatic Rings 0
Rotatable Bonds 41
Van der Waals Molecular Volume 880.88
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 14.02
Molar Refractivity 233.93