In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(11Z)/22:5(4Z,7Z,10Z,13Z,16Z)/10:0)
Systematic Name
1-(11Z-docosenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-3-decanoyl-sn-glycerol
LM ID
LMGL0302BBQV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
864.757075
Formula
C57H100O5
Predict MS/MS spectrum ([M+NH4]+)
Download as...
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
PYWPYZVLWOFADA-NWENGCNCSA-N
InChi (Click to copy)
InChI=1S/C57H100O5/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-34-36-38-40-43-46-49-52-60-53-55(54-61-56(58)50-47-44-41-15-12-9-6-3)62-57(59)51-48-45-42-39-37-35-33-31-29-27-25-23-21-19-17-14-11-8-5-2/h17,19,23,25-26,28-29,31,35,37,42,45,55H,4-16,18,20-22,24,27,30,32-34,36,38-41,43-44,46-54H2,1-3H3/b19-17-,25-23-,28-26-,31-29-,37-35-,45-42-/t55-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCC/C=C\CCCCCCCCCC

References

Other Databases