In-Silico Structure Database (LMISSD)

Common Name
PC(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-phosphocholine
LM ID
LMGP01030040
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
763.551592
Formula
C44H78NO7P
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-(1Z-alkenyl),2-acylglycerophosphocholines [GP0103]

String Representations

InChiKey (Click to copy)
OEZJTMNFEIOILN-ACTKFRKUSA-N
InChi (Click to copy)
InChI=1S/C44H78NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,36,39,43H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-35,37-38,40-42H2,1-5H3/b10-8-,16-14-,22-20-,25-24-,31-29-,39-36-/t43-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)CO/C=C\CCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 53
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 843.64
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 13.07
Molar Refractivity 223.86