In-Silico Structure Database (LMISSD)

Common Name
TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/26:1(5Z)/25:0)
Systematic Name
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-(5Z-hexacosenoyl)-3-pentacosanoyl-sn-glycerol
LM ID
LMGL0301H36J
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1143.018040
Formula
C76H134O6
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)
ICLPOBNRRVKWSG-RDJDPLMQSA-N
InChi (Click to copy)
InChI=1S/C76H134O6/c1-4-7-10-13-16-19-22-25-28-31-34-36-38-40-43-46-49-52-55-58-61-64-67-70-76(79)82-73(71-80-74(77)68-65-62-59-56-53-50-47-44-41-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,41,44,50,53,58-59,61-62,73H,4-8,10-11,13-17,19-20,22-26,28-29,31-40,42-43,45-49,51-52,54-57,60,63-72H2,1-3H3/b12-9-,21-18-,30-27-,44-41-,53-50-,61-58-,62-59-/t73-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\CCCCCCCCCCCCCCCCCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases