In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:1(9Z)/28:0/22:4(7Z,10Z,13Z,16Z))
Systematic Name
1-(9Z-hexadecenyl)-2-octacosanoyl-3-(7Z,10Z,13Z,16Z-docosatetraenoyl)-sn-glycerol
LM ID
LMGL03029UTL
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1034.960525
Formula
C69H126O5
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)
LMQCBRBCVIGQRU-OVYPZSFZSA-N
InChi (Click to copy)
InChI=1S/C69H126O5/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-41-43-45-48-51-54-57-60-63-69(71)74-67(65-72-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)66-73-68(70)62-59-56-53-50-47-44-42-40-38-31-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26,29,38,40,44,47,67H,4-16,18-19,22-23,25,27-28,30-37,39,41-43,45-46,48-66H2,1-3H3/b20-17-,24-21-,29-26-,40-38-,47-44-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCC

References

Other Databases