In-Silico Structure Database (LMISSD)

Common Name
TG(24:1(15Z)/35:0/17:2(9Z,12Z))
Systematic Name
1-(15Z-tetracosenoyl)-2-pentatriacontanoyl-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301IKUV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1193.127590
Formula
C79H148O6
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)
XHUKRFVQDQWTBC-JBMVKCCFSA-N
InChi (Click to copy)
InChI=1S/C79H148O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-55-58-61-64-67-70-73-79(82)85-76(74-83-77(80)71-68-65-62-59-56-53-27-24-21-18-15-12-9-6-3)75-84-78(81)72-69-66-63-60-57-54-51-49-47-45-33-31-29-26-23-20-17-14-11-8-5-2/h15,18,24,26-27,29,76H,4-14,16-17,19-23,25,28,30-75H2,1-3H3/b18-15-,27-24-,29-26-/t76-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases