In-Silico Structure Database (LMISSD)

Common Name
TG(O-16:0/37:0/20:1(13E))
Systematic Name
1-hexadecyl-2-heptatriacontanoyl-3-(13E-eicosenoyl)-sn-glycerol
LM ID
LMGL03029KQ5
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1141.132675
Formula
C76H148O5
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)
JGWVOUSMSBGFHX-DIJQQFOQSA-N
InChi (Click to copy)
InChI=1S/C76H148O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-55-58-61-64-67-70-76(78)81-74(72-79-71-68-65-62-59-56-53-27-24-21-18-15-12-9-6-3)73-80-75(77)69-66-63-60-57-54-51-49-47-29-26-23-20-17-14-11-8-5-2/h20,23,74H,4-19,21-22,24-73H2,1-3H3/b23-20+/t74-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C/CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COCCCCCCCCCCCCCCCC

References

Other Databases