In-Silico Structure Database (LMISSD)

Common Name
TG(14:1(9Z)/18:1(7Z)/22:2(13Z,16Z))
Systematic Name
1-(9Z-tetradecenoyl)-2-(7Z-octadecenoyl)-3-(13Z,16Z-docosadienoyl)-sn-glycerol
LM ID
LMGL03019180
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
882.767640
Formula
C57H102O6
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)
AUUVKFUDDSFVLT-WLRVPOROSA-N
InChi (Click to copy)
InChI=1S/C57H102O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-30-25-23-20-17-14-11-8-5-2/h15-16,18-19,24,26,33,36,54H,4-14,17,20-23,25,27-32,34-35,37-53H2,1-3H3/b18-15-,19-16-,26-24-,36-33-/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCC/C=C\CCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCC)=O

References

Other Databases