In-Silico Structure Database (LMISSD)

Common Name
PC(O-20:0/21:0)
Systematic Name
1-eicosyl-2-heneicosanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020240
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
845.723742
Formula
C49H100NO7P
Predict MS/MS spectrum (Neg. Mode)
Download as...
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)
DOCKGXUQHKFUDF-QSCHNALKSA-N
InChi (Click to copy)
InChI=1S/C49H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(51)57-48(47-56-58(52,53)55-45-43-50(3,4)5)46-54-44-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 49
Van der Waals Molecular Volume 945.98
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 16.31
Molar Refractivity 248.25