In-Silico Structure Database (LMISSD)

O H O O O + N P _ O O O
Common Name
PC(O-14:0/20:2(11Z,14Z))
Systematic Name
1-tetradecyl-2-(11Z,14Z-eicosadienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01029ABE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
743.582892
Formula
C42H82NO7P
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)
OPODLKUWJJQHOU-GPDPEMMZSA-N
InChi (Click to copy)
InChI=1S/C42H82NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-19-17-15-13-11-9-7-2/h14,16,20-21,41H,6-13,15,17-19,22-40H2,1-5H3/b16-14-,21-20-/t41-/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)COCCCCCCCCCCCCCC

References

Other Databases