In-Silico Structure Database (LMISSD)

Common Name
TG(O-14:0/18:4(6Z,9Z,12Z,15Z)/18:2(2E,4E))
Systematic Name
1-tetradecyl-2-(6Z,9Z,12Z,15Z-octadecatetraenoyl)-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL03029CCQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
808.694475
Formula
C53H92O5
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)
AUCKPKVBEVSUOR-KQRPPVJKSA-N
InChi (Click to copy)
InChI=1S/C53H92O5/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-52(54)57-50-51(49-56-48-45-42-39-36-33-24-21-18-15-12-9-6-3)58-53(55)47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,28,32,35,37,40,43,46,51H,4-7,9-10,12-16,18-19,21-25,27,29-31,33-34,36,38-39,41-42,44-45,47-50H2,1-3H3/b11-8-,20-17-,28-26-,35-32-,40-37+,46-43-/t51-/m1/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)=O)COCCCCCCCCCCCCCC

References

Other Databases