In-Silico Structure Database (LMISSD)

Common Name
TG(16:1(7Z)/18:2(2E,4E)/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(7Z-hexadecenoyl)-2-(2E,4E-octadecadienoyl)-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301ANO6
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
876.720690
Formula
C57H96O6
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]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
KCTLSYXMQALYDF-WLYRUVEFSA-N
InChi (Click to copy)
InChI=1S/C57H96O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16,19,25,27,30-32,34,38,41-42,45,48,51,54H,4-15,17-18,20-24,26,28-29,33,35-37,39-40,43-44,46-47,49-50,52-53H2,1-3H3/b19-16-,27-25-,32-30-,34-31-,41-38-,45-42+,51-48+/t54-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(/C=C/C=C/CCCCCCCCCCCCC)=O)COC(CCCCC/C=C\CCCCCCCC)=O

References

Other Databases