In-Silico Structure Database (LMISSD)

Common Name
PC(22:2(13Z,16Z)/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01012051
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
833.593457
Formula
C48H84NO8P
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)
KZSXWBSDQDXESU-PPEVQBTRSA-N
InChi (Click to copy)
InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-22,26,31,33,46H,6-8,10,12-13,18-19,23-25,27-30,32,34-45H2,1-5H3/b11-9-,16-14-,17-15-,22-20-,26-21-,33-31-/t46-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases

Calculated Physicochemical Properties

Heavy Atoms 58
Rings 0
Aromatic Rings 0
Rotatable Bonds 42
Van der Waals Molecular Volume 918.99
Topological Polar Surface Area 111.19
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 9
logP 13.81
Molar Refractivity 242.72