In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/30:0/20:4(5E,8E,11E,14E))
Systematic Name
1-nonatriacontanoyl-2-triacontanoyl-3-(5E,8E,11E,14E-eicosatetraenoyl)-sn-glycerol
LM ID
LMGL0301LIVF
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1373.315390
Formula
C92H172O6
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)
UJBXFRVQGVUWAA-POTLWXIXSA-N
InChi (Click to copy)
InChI=1S/C92H172O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-42-43-44-45-46-47-48-49-51-52-54-56-58-61-64-67-70-73-76-79-82-85-91(94)97-88-89(87-96-90(93)84-81-78-75-72-69-66-63-60-30-27-24-21-18-15-12-9-6-3)98-92(95)86-83-80-77-74-71-68-65-62-59-57-55-53-50-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,63,66,72,75,89H,4-17,19-20,22-26,28-29,31-62,64-65,67-71,73-74,76-88H2,1-3H3/b21-18+,30-27+,66-63+,75-72+/t89-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases