In-Silico Structure Database (LMISSD)

Common Name
TG(33:0/35:0/20:2(5Z,8Z))
Systematic Name
1-tritriacontanoyl-2-pentatriacontanoyl-3-(5Z,8Z-eicosadienoyl)-sn-glycerol
LM ID
LMGL0301KNAP
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)
RNCVSVLCSKVZNV-KIBBFQDNSA-N
InChi (Click to copy)
InChI=1S/C91H174O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-48-50-52-54-56-58-61-64-67-70-73-76-79-82-85-91(94)97-88(86-95-89(92)83-80-77-74-71-68-65-62-59-30-27-24-21-18-15-12-9-6-3)87-96-90(93)84-81-78-75-72-69-66-63-60-57-55-53-51-49-47-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h62,65,71,74,88H,4-61,63-64,66-70,72-73,75-87H2,1-3H3/b65-62-,74-71-/t88-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\CCCCCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases