In-Silico Structure Database (LMISSD)

Common Name
TG(20:4(6E,8Z,11Z,14Z)/22:5(4Z,7Z,10Z,13Z,16Z)/17:2(9Z,12Z))
Systematic Name
1-(6E,8Z,11Z,14Z-eicosatetraenoyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301GG03
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
938.736340
Formula
C62H98O6
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)
AJWSPPLDPLQWSK-GWTSDFBSSA-N
InChi (Click to copy)
InChI=1S/C62H98O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59(57-66-60(63)54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h15-20,24-29,31,33-34,37-38,40-41,43,47,50,59H,4-14,21-23,30,32,35-36,39,42,44-46,48-49,51-58H2,1-3H3/b18-15-,19-16-,20-17-,27-24-,28-25-,29-26-,33-31-,37-34-,41-38-,43-40+,50-47-/t59-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCC/C=C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases