In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(11Z)/39:0/18:2(6Z,9Z))
Systematic Name
1-(11Z-docosenyl)-2-nonatriacontanoyl-3-(6Z,9Z-octadecadienoyl)-sn-glycerol
LM ID
LMGL0302BDFI
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1221.195275
Formula
C82H156O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
XHVOJUIVYLKHGP-OEFLBKDTSA-N
InChi (Click to copy)
InChI=1S/C82H156O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-52-55-58-61-64-67-70-73-76-82(84)87-80(79-86-81(83)75-72-69-66-63-60-57-54-27-24-21-18-15-12-9-6-3)78-85-77-74-71-68-65-62-59-56-53-51-33-31-29-26-23-20-17-14-11-8-5-2/h27,31,33,54,60,63,80H,4-26,28-30,32,34-53,55-59,61-62,64-79H2,1-3H3/b33-31-,54-27-,63-60-/t80-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCC/C=C\CCCCCCCCCC

References

Other Databases