In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:0/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-octadecyl-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01020107
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
821.629842
Formula
C48H88NO7P
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-alkyl,2-acylglycerophosphocholines [GP0102]

String Representations

InChiKey (Click to copy)
KDRRVBBVKZQQTN-BEBRKXFFSA-N
InChi (Click to copy)
InChI=1S/C48H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,25-26,29,31,35,37,47H,6-13,15,17-19,21,23-24,27-28,30,32-34,36,38-46H2,1-5H3/b16-14-,22-20-,26-25-,31-29-,37-35-/t47-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 915.48
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 14.80
Molar Refractivity 243.16