In-Silico Structure Database (LMISSD)

Common Name
TG(11:0/33:0/20:4(5Z,8Z,11Z,13E))
Systematic Name
1-undecanoyl-2-tritriacontanoyl-3-(5Z,8Z,11Z,13E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03019KH5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1022.924140
Formula
C67H122O6
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)
HDRPWIYCEYVCJH-XGBYYMFJSA-N
InChi (Click to copy)
InChI=1S/C67H122O6/c1-4-7-10-13-16-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-18-15-12-9-6-3)63-72-66(69)60-57-54-51-48-46-44-42-40-26-24-22-20-17-14-11-8-5-2/h20,22,24,26,42,44,48,51,64H,4-19,21,23,25,27-41,43,45-47,49-50,52-63H2,1-3H3/b22-20+,26-24-,44-42-,51-48-/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCC)=O

References

Other Databases