In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(6E,8Z,11Z,14Z)/14:0/16:1(7Z))
Systematic Name
1-(6E,8Z,11Z,14Z-eicosatetraenoyl)-2-tetradecanoyl-3-(7Z-hexadecenoyl)-sn-glycerol
LM ID
LMGL0301GDO3
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
824.689390
Formula
C53H92O6
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]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
IXAXHDDCGHDKMN-YJKHPEGCSA-N
InChi (Click to copy)
InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-31-28-23-20-17-14-11-8-5-2/h16,19,24-25,27-29,31-32,34,50H,4-15,17-18,20-23,26,30,33,35-49H2,1-3H3/b19-16-,25-24-,29-27-,31-28-,34-32+/t50-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases