In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(5E,8E,11E,14E)/22:1(13Z)/13:0)
Systematic Name
1-(5E,8E,11E,14E-eicosatetraenoyl)-2-(13Z-docosenoyl)-3-tridecanoyl-sn-glycerol
LM ID
LMGL0301FVKG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
894.767640
Formula
C58H102O6
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)
IFUBOCHSCLUJRB-XZWIPYSISA-N
InChi (Click to copy)
InChI=1S/C58H102O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-33-35-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-34-32-30-27-25-23-20-17-14-11-8-5-2/h17,20,24-27,32,34,39,42,55H,4-16,18-19,21-23,28-31,33,35-38,40-41,43-54H2,1-3H3/b20-17+,26-24-,27-25+,34-32+,42-39+/t55-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)=O

References

Other Databases