In-Silico Structure Database (LMISSD)

Common Name
TG(O-14:0/39:0/26:2(5Z,9Z))
Systematic Name
1-tetradecyl-2-nonatriacontanoyl-3-(5Z,9Z-hexacosadienoyl)-sn-glycerol
LM ID
LMGL03029FK9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1223.210925
Formula
C82H158O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
XWVIFWZUMQPUAR-JYPLIHBNSA-N
InChi (Click to copy)
InChI=1S/C82H158O5/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-57-59-61-64-67-70-73-76-82(84)87-80(78-85-77-74-71-68-65-62-24-21-18-15-12-9-6-3)79-86-81(83)75-72-69-66-63-60-58-56-54-52-50-48-34-32-30-28-26-23-20-17-14-11-8-5-2/h54,56,63,66,80H,4-53,55,57-62,64-65,67-79H2,1-3H3/b56-54-,66-63-/t80-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\CC/C=C\CCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases