In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/34:0/18:2(2E,4E))
Systematic Name
1-nonatriacontanoyl-2-tetratriacontanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301LI33
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1405.377990
Formula
C94H180O6
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)
IGUYNYQZHLAWFX-PNMDEZMLSA-N
InChi (Click to copy)
InChI=1S/C94H180O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-44-45-46-47-48-50-51-53-55-57-59-61-63-66-69-72-75-78-81-84-87-93(96)99-90-91(89-98-92(95)86-83-80-77-74-71-68-65-27-24-21-18-15-12-9-6-3)100-94(97)88-85-82-79-76-73-70-67-64-62-60-58-56-54-52-49-43-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h77,80,83,86,91H,4-76,78-79,81-82,84-85,87-90H2,1-3H3/b80-77+,86-83-/t91-/m0/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases