In-Silico Structure Database (LMISSD)

Common Name
TG(22:5(4Z,7Z,10Z,13Z,16Z)/22:5(4Z,7Z,10Z,13Z,16Z)/27:0)
Systematic Name
1,2-di-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0301HNLK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1108.939790
Formula
C74H124O6
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)
QFTOGSQANBCQRH-XMHKMDLPSA-N
InChi (Click to copy)
InChI=1S/C74H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-41-43-46-49-52-55-58-61-64-67-73(76)79-70-71(80-74(77)68-65-62-59-56-53-50-47-44-40-33-30-27-24-21-18-15-12-9-6-3)69-78-72(75)66-63-60-57-54-51-48-45-42-39-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,29-30,39-40,42,44,48,50-51,53,57,59-60,62,71H,4-16,19,22-25,28,31-38,41,43,45-47,49,52,54-56,58,61,63-70H2,1-3H3/b20-17-,21-18-,29-26-,30-27-,42-39-,44-40-,51-48-,53-50-,60-57-,62-59-/t71-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O

References

Other Databases