In-Silico Structure Database (LMISSD)

Common Name
PC(20:2(11Z,14Z)/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011864
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
861.624757
Formula
C50H88NO8P
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)
NKRRVGINBMUVRW-RGBATGMRSA-N
InChi (Click to copy)
InChI=1S/C50H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,25,27,31,33,48H,6-13,18-19,24,26,28-30,32,34-47H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,27-25-,33-31-/t48-/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(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 44
Van der Waals Molecular Volume 953.59
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.59
Molar Refractivity 251.95