In-Silico Structure Database (LMISSD)

Common Name
TG(38:0/18:2(2E,4E)/20:2(5Z,8Z))
Systematic Name
1-octatriacontanoyl-2-(2E,4E-octadecadienoyl)-3-(5Z,8Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301LAE0
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)
PQEJQMYFAHMMBZ-QAAMCIHSSA-N
InChi (Click to copy)
InChI=1S/C79H146O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-52-54-57-60-63-66-69-72-78(81)84-75-76(85-79(82)73-70-67-64-61-58-55-50-27-24-21-18-15-12-9-6-3)74-83-77(80)71-68-65-62-59-56-53-51-48-29-26-23-20-17-14-11-8-5-2/h51,53,59,62,64,67,70,73,76H,4-50,52,54-58,60-61,63,65-66,68-69,71-72,74-75H2,1-3H3/b53-51-,62-59-,67-64+,73-70+/t76-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases