In-Silico Structure Database (LMISSD)

Common Name
TG(16:0/22:6(4Z,7Z,10Z,12E,16Z,19Z)/14:1(9Z))
Systematic Name
1-hexadecanoyl-2-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-3-(9Z-tetradecenoyl)-sn-glycerol
LM ID
LMGL0301AKI1
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
848.689390
Formula
C55H92O6
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)
JKEODILMMRHNGF-YJKVIXORSA-N
InChi (Click to copy)
InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-34-37-40-43-46-49-55(58)61-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)51-60-54(57)48-45-42-39-36-33-30-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,25-28,31,34,40,43,52H,4-6,8-9,11-14,17,20-24,29-30,32-33,35-39,41-42,44-51H2,1-3H3/b10-7-,18-15-,19-16-,26-25+,28-27-,34-31-,43-40-/t52-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C\CCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases