In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/38:0/22:6(4Z,7Z,10Z,12E,16Z,19Z))
Systematic Name
1-hexadecyl-2-octatriacontanoyl-3-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-sn-glycerol
LM ID
LMGL03029KT0
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1173.101375
Formula
C79H144O5
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)
OFHOBCPOXBAMAS-ZAABKMCKSA-N
InChi (Click to copy)
InChI=1S/C79H144O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-51-53-55-58-61-64-67-70-73-79(81)84-77(75-82-74-71-68-65-62-59-56-27-24-21-18-15-12-9-6-3)76-83-78(80)72-69-66-63-60-57-54-52-50-48-31-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,29,31,48,50,54,57,63,66,77H,4-7,9-10,12-16,18-19,21-28,30,32-47,49,51-53,55-56,58-62,64-65,67-76H2,1-3H3/b11-8-,20-17-,31-29+,50-48-,57-54-,66-63-/t77-/m1/s1
SMILES (Click to copy)
C(OC(=O)CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases