In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/34:0/20:3(5Z,8Z,11Z))
Systematic Name
1-nonatriacontanoyl-2-tetratriacontanoyl-3-(5Z,8Z,11Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301LI4L
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1431.393640
Formula
C96H182O6
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)
RBUQSFSFFKUIJO-JIUUBQTESA-N
InChi (Click to copy)
InChI=1S/C96H182O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-46-47-48-49-51-52-54-56-58-60-62-65-68-71-74-77-80-83-86-89-95(98)101-92-93(91-100-94(97)88-85-82-79-76-73-70-67-64-30-27-24-21-18-15-12-9-6-3)102-96(99)90-87-84-81-78-75-72-69-66-63-61-59-57-55-53-50-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h27,30,67,70,76,79,93H,4-26,28-29,31-66,68-69,71-75,77-78,80-92H2,1-3H3/b30-27-,70-67-,79-76-/t93-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases