In-Silico Structure Database (LMISSD)

Common Name
PC(16:0/20:2(11Z,14Z))
Systematic Name
1-hexadecanoyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011469
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
785.593457
Formula
C44H84NO8P
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)
ZRTZULWIAWDUBY-UXSLIEDSSA-N
InChi (Click to copy)
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,42H,6-13,15,17-19,22-41H2,1-5H3/b16-14-,21-20-/t42-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 54
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 860.35
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.15
Molar Refractivity 224.62