In-Silico Structure Database (LMISSD)

Common Name
TG(P-16:1(11Z)/31:0/20:4(5E,8E,11E,14E))
Systematic Name
1-(1Z,11Z-hexadecadienyl)-2-hentriacontanoyl-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL03049POU
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1046.960525
Formula
C70H126O5
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]
1Z-alkenyldiacylglycerols [GL0304]

String Representations

InChiKey (Click to copy)
WGQVVMCXMNXYHK-FBNHDSASSA-N
InChi (Click to copy)
InChI=1S/C70H126O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-42-44-46-49-52-55-58-61-64-70(72)75-68(66-73-65-62-59-56-53-50-47-27-24-21-18-15-12-9-6-3)67-74-69(71)63-60-57-54-51-48-45-43-41-29-26-23-20-17-14-11-8-5-2/h15,17-18,20,26,29,43,45,51,54,62,65,68H,4-14,16,19,21-25,27-28,30-42,44,46-50,52-53,55-61,63-64,66-67H2,1-3H3/b18-15-,20-17+,29-26+,45-43+,54-51+,65-62-/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(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO/C=C\CCCCCCCC/C=C\CCCC

References

Other Databases