In-Silico Structure Database (LMISSD)

Common Name
PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012125
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
881.593457
Formula
C52H84NO8P
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)
SDGZGUSWMKBVSK-JQMGMGLJSA-N
InChi (Click to copy)
InChI=1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-29,32-35,38,40,50H,6-7,9,11-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/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\CCCCC)=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 62
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 977.63
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.48
Molar Refractivity 260.81