In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(6E,8Z,11Z,14Z)/16:1(9Z)/18:2(9Z,12Z))
Systematic Name
1-(6E,8Z,11Z,14Z-eicosatetraenoyl)-2-(9Z-hexadecenoyl)-3-(9Z,12Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301GD3H
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.720690
Formula
C57H96O6
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)
LSFMLYWEHLDTLY-LMRJUEPISA-N
InChi (Click to copy)
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-50-56(59)62-53-54(63-57(60)51-48-45-42-39-36-31-24-21-18-15-12-9-6-3)52-61-55(58)49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-27,29-30,33,35,38,54H,4-15,18,22-23,28,31-32,34,36-37,39-53H2,1-3H3/b19-16-,20-17-,24-21-,27-25-,29-26-,33-30-,38-35+/t54-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases