In-Silico Structure Database (LMISSD)

Common Name
TG(20:2(11Z,14Z)/20:4(5Z,8Z,11Z,13E)/27:0)
Systematic Name
1-(11Z,14Z-eicosadienoyl)-2-(5Z,8Z,11Z,13E-eicosatetraenoyl)-3-heptacosanoyl-sn-glycerol
LM ID
LMGL0301E9WQ
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1060.939790
Formula
C70H124O6
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)
BCBACCSZVKDFHF-VSVHOBRUSA-N
InChi (Click to copy)
InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-40-42-45-48-51-54-57-60-63-69(72)75-66-67(76-70(73)64-61-58-55-52-49-46-43-39-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,26-27,29-30,43,46,52,55,67H,4-16,18-19,22-23,25,28,31-42,44-45,47-51,53-54,56-66H2,1-3H3/b20-17-,24-21+,29-26-,30-27-,46-43-,55-52-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C/C=C\C=C\CCCCCC)=O)COC(CCCCCCCCC/C=C\C/C=C\CCCCC)=O

References

Other Databases