In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/36:0/18:4(6Z,9Z,12Z,15Z))
Systematic Name
1-hexadecyl-2-hexatriacontanoyl-3-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL03029KOO
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1093.038775
Formula
C73H136O5
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)
KEEKULOKDUGXSS-OMURQZKISA-N
InChi (Click to copy)
InChI=1S/C73H136O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(75)78-71(69-76-68-65-62-59-56-53-50-27-24-21-18-15-12-9-6-3)70-77-72(74)66-63-60-57-54-51-48-46-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,46,51,54,71H,4-7,9-10,12-16,18-19,21-25,27-45,47-50,52-53,55-70H2,1-3H3/b11-8-,20-17-,46-26-,54-51-/t71-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases