In-Silico Structure Database (LMISSD)

Common Name
TG(22:1(13Z)/39:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(13Z-docosenoyl)-2-nonatriacontanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL0301G9A0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1287.205840
Formula
C86H158O6
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)
SVBIQAZLQIUPKP-MGJZHWGISA-N
InChi (Click to copy)
InChI=1S/C86H158O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-53-56-59-62-65-68-71-74-77-80-86(89)92-83(81-90-84(87)78-75-72-69-66-63-60-57-54-51-32-29-26-23-20-17-14-11-8-5-2)82-91-85(88)79-76-73-70-67-64-61-58-55-52-33-30-27-24-21-18-15-12-9-6-3/h17,20,26-27,29-30,51,54,60,63,83H,4-16,18-19,21-25,28,31-50,52-53,55-59,61-62,64-82H2,1-3H3/b20-17-,29-26-,30-27-,54-51-,63-60-/t83-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases