In-Silico Structure Database (LMISSD)

Common Name
TG(18:2(9E,11E)/20:4(5Z,8Z,10E,14Z)/30:0)
Systematic Name
1-(9E,11E-octadecadienoyl)-2-(5Z,8Z,10E,14Z-eicosatetraenoyl)-3-triacontanoyl-sn-glycerol
LM ID
LMGL0301C7FG
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)
QUQJEWMUEDIOFP-VDBVAWFCSA-N
InChi (Click to copy)
InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-42-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-40-29-26-23-20-17-14-11-8-5-2/h17,20-21,24,27,29,40,42,44,47,53,56,68H,4-16,18-19,22-23,25-26,28,30-39,41,43,45-46,48-52,54-55,57-67H2,1-3H3/b20-17-,24-21+,40-29+,42-27+,47-44-,56-53-/t68-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)[C@]([H])(OC(CCC/C=C\C/C=C\C=C\CC/C=C\CCCCC)=O)COC(CCCCCCC/C=C/C=C/CCCCCC)=O

References

Other Databases