In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/36:0/18:2(2E,4E))
Systematic Name
1-hexadecyl-2-hexatriacontanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL03029KOG
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1097.070075
Formula
C73H140O5
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)
AWXKZGACCITFTC-RBSRIJHISA-N
InChi (Click to copy)
InChI=1S/C73H140O5/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-52-55-58-61-64-67-73(75)78-71(69-76-68-65-62-59-56-53-50-27-24-21-18-15-12-9-6-3)70-77-72(74)66-63-60-57-54-51-48-46-26-23-20-17-14-11-8-5-2/h57,60,63,66,71H,4-56,58-59,61-62,64-65,67-70H2,1-3H3/b60-57+,66-63-/t71-/m1/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases