In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9Z,11Z)/22:1(13Z)/22:5(4Z,7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z,11Z-octadecadienoyl)-2-(13Z-docosenoyl)-3-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL0301DIJ5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
986.830240
Formula
C65H110O6
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)
XKXPYQKEYQILGH-QJYRGGHGSA-N
InChi (Click to copy)
InChI=1S/C65H110O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16,19,21,24-29,32,34,36,40,43,49,52,62H,4-15,17-18,20,22-23,30-31,33,35,37-39,41-42,44-48,50-51,53-61H2,1-3H3/b19-16-,24-21-,28-25-,29-26-,34-32-,36-27-,43-40-,52-49-/t62-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCC/C=C\C=C/CCCCCC)=O

References

Other Databases