In-Silico Structure Database (LMISSD)

Common Name
TG(26:2(5E,9Z)/29:0/20:1(11E))
Systematic Name
1-(5Z,9E-hexacosadienoyl)-2-nonacosanoyl-3-(11E-eicosenoyl)-sn-glycerol
LM ID
LMGL0301JA2H
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1179.111940
Formula
C78H146O6
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)
WBFOYMLJNJSQQV-LUILJDCNSA-N
InChi (Click to copy)
InChI=1S/C78H146O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-38-39-41-43-45-48-51-54-57-60-63-66-69-72-78(81)84-75(73-82-76(79)70-67-64-61-58-55-52-49-46-30-27-24-21-18-15-12-9-6-3)74-83-77(80)71-68-65-62-59-56-53-50-47-44-42-40-36-34-32-29-26-23-20-17-14-11-8-5-2/h27,30,47,50,59,62,75H,4-26,28-29,31-46,48-49,51-58,60-61,63-74H2,1-3H3/b30-27+,50-47-,62-59+/t75-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C/CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C/CC/C=C\CCCCCCCCCCCCCCCC)=O

References

Other Databases