In-Silico Structure Database (LMISSD)

Common Name
TG(18:1(11Z)/20:4(5Z,8Z,10E,14Z)/20:4(5E,8E,11E,14E))
Systematic Name
1-(11Z-octadecenoyl)-2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301BP81
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
928.751990
Formula
C61H100O6
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)
PTBXVPRIKSAUBZ-DMAKFVIDSA-N
InChi (Click to copy)
InChI=1S/C61H100O6/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-21,24-25,28-29,31,33-34,36-37,42-43,45-46,58H,4-15,18,22-23,26-27,30,32,35,38-41,44,47-57H2,1-3H3/b19-16+,20-17-,24-21-,28-25+,31-29+,36-33+,37-34-,45-42+,46-43-/t58-/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(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)COC(CCCCCCCCC/C=C\CCCCCC)=O

References

Other Databases