In-Silico Structure Database (LMISSD)

Common Name
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01012099
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
777.530857
Formula
C44H76NO8P
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]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
WJBQZCVRYZHPRT-VPDRWISVSA-N
InChi (Click to copy)
InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25,27,30,32,42H,6-7,9,11-13,15,17-18,21,24,26,28-29,31,33-41H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 38
Van der Waals Molecular Volume 849.79
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 12.25
Molar Refractivity 224.25