In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(2E,4E)/30:0/20:4(5Z,8Z,11Z,14Z))
Systematic Name
1-(2E,4E-octadecadienoyl)-2-triacontanoyl-3-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301CYKK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1074.955440
Formula
C71H126O6
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)
AAKIIHZVLPFDIA-ILVCDJGASA-N
InChi (Click to copy)
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-65-71(74)77-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-40-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,43,46,52,54-55,57,60,63,68H,4-16,18-19,21-25,27-28,30-42,44-45,47-51,53,56,58-59,61-62,64-67H2,1-3H3/b20-17-,29-26-,46-43-,55-52-,57-54+,63-60+/t68-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(/C=C/C=C/CCCCCCCCCCCCC)=O

References

Other Databases