In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,11E)/38:0/20:2(11Z,14Z))
Systematic Name
1-(9E,11E-octadecadienoyl)-2-octatriacontanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301C9PJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1191.111940
Formula
C79H146O6
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)
YQMKQHRWHZJPAC-FCYWCQEJSA-N
InChi (Click to copy)
InChI=1S/C79H146O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-52-55-58-61-64-67-70-73-79(82)85-76(74-83-77(80)71-68-65-62-59-56-53-50-27-24-21-18-15-12-9-6-3)75-84-78(81)72-69-66-63-60-57-54-51-48-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26-27,29,50,76H,4-16,18-19,22-23,25,28,30-49,51-75H2,1-3H3/b20-17-,24-21+,29-26-,50-27+/t76-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O

References

Other Databases