In-Silico Structure Database (LMISSD)

Common Name
TG(20:5(5Z,8Z,11Z,14Z,17Z)/27:0/20:1(13Z))
Systematic Name
1-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-2-heptacosanoyl-3-(13Z-eicosenoyl)-sn-glycerol
LM ID
LMGL0301GSKT
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)
NUBBLQGBSVACRA-ALCSYXSYSA-N
InChi (Click to copy)
InChI=1S/C70H124O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-40-43-46-49-52-55-58-61-64-70(73)76-67(65-74-68(71)62-59-56-53-50-47-44-41-38-29-26-23-20-17-14-11-8-5-2)66-75-69(72)63-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3/h8,11,17,20-21,24,26,29,41,44,50,53,67H,4-7,9-10,12-16,18-19,22-23,25,27-28,30-40,42-43,45-49,51-52,54-66H2,1-3H3/b11-8-,20-17-,24-21-,29-26-,44-41-,53-50-/t67-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCC/C=C\CCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O

References

Other Databases