In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/28:0/18:2(2E,4E))
Systematic Name
1-nonatriacontanoyl-2-octacosanoyl-3-(2E,4E-octadecadienoyl)-sn-glycerol
LM ID
LMGL0301LIP9
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1321.284090
Formula
C88H168O6
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)
FGVNFGCZQDCEES-NYBHECIMSA-N
InChi (Click to copy)
InChI=1S/C88H168O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-38-39-40-41-42-43-44-45-46-47-48-50-51-53-55-57-60-63-66-69-72-75-78-81-87(90)93-84-85(83-92-86(89)80-77-74-71-68-65-62-59-27-24-21-18-15-12-9-6-3)94-88(91)82-79-76-73-70-67-64-61-58-56-54-52-49-37-35-33-31-29-26-23-20-17-14-11-8-5-2/h71,74,77,80,85H,4-70,72-73,75-76,78-79,81-84H2,1-3H3/b74-71+,80-77-/t85-/m0/s1
SMILES (Click to copy)
C(OC(=O)/C=C\C=C\CCCCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases