In-Silico Structure Database (LMISSD)

Common Name
TG(O-18:0/36:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-octadecyl-2-hexatriacontanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL030290NE
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1177.132675
Formula
C79H148O5
Predict MS/MS spectrum ([M+NH4]+)
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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
Glycerolipids [GL]
Triradylglycerols [GL03]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
LZNOLQJABBOOLS-XWXZKZKSSA-N
InChi (Click to copy)
InChI=1S/C79H148O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-55-58-61-64-67-70-73-79(81)84-77(75-82-74-71-68-65-62-59-56-53-30-27-24-21-18-15-12-9-6-3)76-83-78(80)72-69-66-63-60-57-54-51-49-47-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,47,49,54,57,77H,4-16,18-19,21-25,27-28,30-46,48,50-53,55-56,58-76H2,1-3H3/b20-17-,29-26-,49-47-,57-54-/t77-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases