In-Silico Structure Database (LMISSD)

Common Name
TG(O-22:1(9Z)/10:0/18:3(6Z,9Z,12Z))
Systematic Name
1-(9Z-docosenyl)-2-decanoyl-3-(6Z,9Z,12Z-octadecatrienoyl)-sn-glycerol
LM ID
LMGL0302BDHY
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
812.725775
Formula
C53H96O5
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)
AMGDJCBBVYTYRQ-KQFHVCHUSA-N
InChi (Click to copy)
InChI=1S/C53H96O5/c1-4-7-10-13-16-18-20-22-24-25-26-27-28-30-32-34-36-39-42-45-48-56-49-51(58-53(55)47-44-41-37-15-12-9-6-3)50-57-52(54)46-43-40-38-35-33-31-29-23-21-19-17-14-11-8-5-2/h17,19,23,27-29,33,35,51H,4-16,18,20-22,24-26,30-32,34,36-50H2,1-3H3/b19-17-,28-27-,29-23-,35-33-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCC)=O)COCCCCCCCC/C=C\CCCCCCCCCCCC

References

Other Databases