In-Silico Structure Database (LMISSD)

Common Name
TG(O-14:0/20:4(5Z,8Z,11Z,14Z)/15:0)
Systematic Name
1-tetradecyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-3-pentadecanoyl-sn-glycerol
LM ID
LMGL03029DAT
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
798.710125
Formula
C52H94O5
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)
DTLDYJQFZMJFFW-OXUNUDIPSA-N
InChi (Click to copy)
InChI=1S/C52H94O5/c1-4-7-10-13-16-19-22-25-26-27-28-29-31-34-37-40-43-46-52(54)57-50(48-55-47-44-41-38-35-32-24-21-18-15-12-9-6-3)49-56-51(53)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,25-26,28-29,34,37,50H,4-15,17-18,20-24,27,30-33,35-36,38-49H2,1-3H3/b19-16-,26-25-,29-28-,37-34-/t50-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)COCCCCCCCCCCCCCC

References

Other Databases