In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(2E,4E)/22:4(7Z,10Z,13Z,16Z)/25:0)
Systematic Name
1-(2E,4E-octadecadienoyl)-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-pentacosanoyl-sn-glycerol
LM ID
LMGL0301CXFJ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1032.908490
Formula
C68H120O6
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)
QQUBXICNUBYAQH-WQYXFLKMSA-N
InChi (Click to copy)
InChI=1S/C68H120O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-36-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-31-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,38,44,47,51,54,57,60,65H,4-16,18-19,21-25,27-28,30-34,36-37,39-43,45-46,48-50,52-53,55-56,58-59,61-64H2,1-3H3/b20-17-,29-26-,38-35-,47-44-,54-51+,60-57+/t65-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O

References

Other Databases