In-Silico Structure Database (LMISSD)

Common Name
PC(39:0/20:3(5Z,8Z,11Z))
Systematic Name
1-nonatriacontanoyl-2-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycero-3-phosphocholine
LM ID
LMGP01019FKI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1105.937757
Formula
C67H128NO8P
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)
JKBJLVWDLQEODH-DFQDNRJISA-N
InChi (Click to copy)
InChI=1S/C67H128NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-57-59-66(69)73-63-65(64-75-77(71,72)74-62-61-68(3,4)5)76-67(70)60-58-56-54-52-50-48-46-43-23-21-19-17-15-13-11-9-7-2/h21,23,46,48,52,54,65H,6-20,22,24-45,47,49-51,53,55-64H2,1-5H3/b23-21-,48-46-,54-52-/t65-/m1/s1
SMILES (Click to copy)
[C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCC/C=C\C/C=C\C/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases