In-Silico Structure Database (LMISSD)

Common Name
TG(22:2(13Z,16Z)/14:0/28:0)
Systematic Name
1-(13Z,16Z-docosadienoyl)-2-tetradecanoyl-3-octacosanoyl-sn-glycerol
LM ID
LMGL0301G9MZ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1026.955440
Formula
C67H126O6
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)
LCFVOXHSMWHYSA-SQTBGQJYSA-N
InChi (Click to copy)
InChI=1S/C67H126O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-37-39-41-43-46-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-44-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-45-42-40-38-36-29-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,64H,4-16,18-19,21-24,26,28-63H2,1-3H3/b20-17-,27-25-/t64-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases