In-Silico Structure Database (LMISSD)

Common Name
PC(O-18:0/19:0)
Systematic Name
1-octadecyl-2-nonadecanoyl-sn-glycero-3-phosphocholine
LM ID
LMGP01020207
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
789.661142
Formula
C45H92NO7P
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)
BNNZAZFGFZPEQX-USYZEHPZSA-N
InChi (Click to copy)
InChI=1S/C45H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h44H,6-43H2,1-5H3/t44-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 876.78
Topological Polar Surface Area 94.12
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 8
logP 14.75
Molar Refractivity 229.78