In-Silico Structure Database (LMISSD)

Common Name
PC(21:0/18:2(9Z,12Z))
Systematic Name
1-heneicosanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01011964
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
827.640407
Formula
C47H90NO8P
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)
LMFIPXAZECMXCL-KDVWGDQKSA-N
InChi (Click to copy)
InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,45H,6-14,16,18-20,22-24,26-44H2,1-5H3/b17-15-,25-21-/t45-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 57
Rings 0
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 912.25
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 14.32
Molar Refractivity 238.48