In-Silico Structure Database (LMISSD)

Common Name
TG(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:1(11E))
Systematic Name
1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-3-(11E-eicosenoyl)-sn-glycerol
LM ID
LMGL0301AKL7
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
932.783290
Formula
C61H104O6
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)
LUFWQHOTGWCDEI-JPWLRUDNSA-N
InChi (Click to copy)
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-61(64)67-58(56-65-59(62)53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)57-66-60(63)54-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,30,32,37,40,46,49,58H,4-6,8-9,11-15,17-18,20-24,29,31,33-36,38-39,41-45,47-48,50-57H2,1-3H3/b10-7-,19-16-,27-25-,28-26+,32-30-,40-37-,49-46-/t58-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCC/C=C/CCCCCCCC)[C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COC(CCCCCCCCCCCCCCC)=O

References

Other Databases