In-Silico Structure Database (LMISSD)

Common Name
TG(22:1(13Z)/24:4(5Z,8Z,11Z,14Z)/17:2(9Z,12Z))
Systematic Name
1-(13Z-docosenoyl)-2-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-3-(9Z,12Z-heptadecadienoyl)-sn-glycerol
LM ID
LMGL0301G711
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1002.861540
Formula
C66H114O6
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)
KTTZONAARBCODV-ODJLEMCUSA-N
InChi (Click to copy)
InChI=1S/C66H114O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-35-37-39-42-45-48-51-54-57-60-66(69)72-63(61-70-64(67)58-55-52-49-46-43-40-27-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-38-36-34-31-29-26-23-20-17-14-11-8-5-2/h15,18,24,26-30,33,35,39,42,48,51,63H,4-14,16-17,19-23,25,31-32,34,36-38,40-41,43-47,49-50,52-62H2,1-3H3/b18-15-,27-24-,29-26-,30-28-,35-33-,42-39-,51-48-/t63-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\C/C=C\CCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O

References

Other Databases