In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/31:0/18:2(9E,12E))
Systematic Name
1-nonatriacontanoyl-2-hentriacontanoyl-3-(9E,12E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301LIW9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1363.331040
Formula
C91H174O6
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)
GCBAXBCUAAKUCX-AYCYXLNGSA-N
InChi (Click to copy)
InChI=1S/C91H174O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-40-42-43-44-45-46-47-48-49-51-52-54-56-58-60-63-66-69-72-75-78-81-84-90(93)96-87-88(86-95-89(92)83-80-77-74-71-68-65-62-27-24-21-18-15-12-9-6-3)97-91(94)85-82-79-76-73-70-67-64-61-59-57-55-53-50-41-39-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h18,21,27,62,88H,4-17,19-20,22-26,28-61,63-87H2,1-3H3/b21-18+,62-27+/t88-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases