In-Silico Structure Database (LMISSD)

Common Name
TG(O-20:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/29:0)
Systematic Name
1-(11Z-eicosenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-nonacosanoyl-sn-glycerol
LM ID
LMGL0302ALEZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1101.007475
Formula
C74H132O5
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)
PVUZUIFBPARUAQ-XUPURDKZSA-N
InChi (Click to copy)
InChI=1S/C74H132O5/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-73(75)78-71-72(70-77-69-66-63-60-57-54-51-48-45-33-30-27-24-21-18-15-12-9-6-3)79-74(76)68-65-62-59-56-53-50-47-44-41-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26-27,29-30,41,44,50,53,59,62,72H,4-7,9-10,12-16,18-19,21-25,28,31-40,42-43,45-49,51-52,54-58,60-61,63-71H2,1-3H3/b11-8-,20-17-,29-26-,30-27-,44-41-,53-50-,62-59-/t72-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCC/C=C\CCCCCCCC

References

Other Databases