In-Silico Structure Database (LMISSD)

Common Name
TG(18:4(9E,11E,13E,15E)/30:0/20:4(7E,10E,13E,16E))
Systematic Name
1-(9E,11E,13E,15E-octadecatetraenoyl)-2-triacontanoyl-3-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301EAEV
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1070.924140
Formula
C71H122O6
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)
RMTHNBCOZBUXLM-ADMIVOSOSA-N
InChi (Click to copy)
InChI=1S/C71H122O6/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/h9,11-12,14-15,18,20-21,23-24,27,29,40,42,46,49,68H,4-8,10,13,16-17,19,22,25-26,28,30-39,41,43-45,47-48,50-67H2,1-3H3/b12-9+,14-11+,18-15+,23-20+,24-21+,40-29+,42-27+,49-46+/t68-/m1/s1
SMILES (Click to copy)
C(OC(=O)CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C/C=C/C=C/C=C/CC)=O

References

Other Databases