In-Silico Structure Database (LMISSD)

Common Name
TG(O-18:0/35:0/22:5(7Z,10Z,13Z,16Z,19Z))
Systematic Name
1-octadecyl-2-pentatriacontanoyl-3-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol
LM ID
LMGL030290K5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1161.101375
Formula
C78H144O5
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]
Alkyldiacylglycerols [GL0302]

String Representations

InChiKey (Click to copy)
JWRWUTHHSGJVKQ-YTUQGPTISA-N
InChi (Click to copy)
InChI=1S/C78H144O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-54-57-60-63-66-69-72-78(80)83-76(74-81-73-70-67-64-61-58-55-52-30-27-24-21-18-15-12-9-6-3)75-82-77(79)71-68-65-62-59-56-53-50-48-46-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,29,46,48,53,56,76H,4-7,9-10,12-16,18-19,21-25,27-28,30-45,47,49-52,54-55,57-75H2,1-3H3/b11-8-,20-17-,29-26-,48-46-,56-53-/t76-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCCCC

References

Other Databases