In-Silico Structure Database (LMISSD)

Common Name
PC(22:4(7Z,10Z,13Z,16Z)/20:1(11Z))
Systematic Name
1-(7Z,10Z,13Z,16Z-docosatetraenoyl)-2-(11Z-eicosenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012086
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
863.640407
Formula
C50H90NO8P
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)
OWLGRGMPPSCQNS-IHOYWFMCSA-N
InChi (Click to copy)
InChI=1S/C50H90NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,25,27,30,32,48H,6-13,15,17-19,24,26,28-29,31,33-47H2,1-5H3/b16-14-,22-20-,23-21-,27-25-,32-30-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 956.23
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.82
Molar Refractivity 252.04