In-Silico Structure Database (LMISSD)

Common Name
TG(35:0/28:0/20:2(11Z,14Z))
Systematic Name
1-pentatriacontanoyl-2-octacosanoyl-3-(11Z,14Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301KXG9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1293.252790
Formula
C86H164O6
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)
LQOCEWTYNAWXLO-PUPVNYMVSA-N
InChi (Click to copy)
InChI=1S/C86H164O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-40-41-42-43-44-45-47-48-50-52-55-58-61-64-67-70-73-76-79-85(88)91-82-83(81-90-84(87)78-75-72-69-66-63-60-57-54-30-27-24-21-18-15-12-9-6-3)92-86(89)80-77-74-71-68-65-62-59-56-53-51-49-46-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,83H,4-17,19-20,22-26,28-29,31-82H2,1-3H3/b21-18-,30-27-/t83-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases