In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/26:2(5Z,9Z))
Systematic Name
1-hexadecanoyl-2-(5Z,9Z-hexacosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01010665
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
869.687357
Formula
C50H96NO8P
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]
Diacylglycerophosphocholines [GP0101]

String Representations

InChiKey (Click to copy)
ITFWNTFYLTWDNT-DDPSORSSSA-N
InChi (Click to copy)
InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h28-29,35,37,48H,6-27,30-34,36,38-47H2,1-5H3/b29-28-,37-35-/t48-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 60
Rings 0
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 964.15
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 15.49
Molar Refractivity 252.33