In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/22:4(7Z,10Z,13Z,16Z)/18:4(9E,11E,13E,15E))
Systematic Name
1-tritriacontanoyl-2-(7Z,10Z,13Z,16Z-docosatetraenoyl)-3-(9E,11E,13E,15E-octadecatetraenoyl)-sn-glycerol
LM ID
LMGL0301KLTG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1141.002390
Formula
C76H132O6
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)
ZJRHJEQXFYXAOY-ZJVIXCFXSA-N
InChi (Click to copy)
InChI=1S/C76H132O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-66-69-75(78)81-72-73(71-80-74(77)68-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)82-76(79)70-67-64-61-58-55-52-49-46-43-31-29-26-23-20-17-14-11-8-5-2/h9,12,15,17-18,20-21,24,26-27,29,43,46-47,52,55,73H,4-8,10-11,13-14,16,19,22-23,25,28,30-42,44-45,48-51,53-54,56-72H2,1-3H3/b12-9+,18-15+,20-17-,24-21+,29-26-,46-43-,47-27+,55-52-/t73-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C=C/C=C/C=C/CC)[C@]([H])(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases