In-Silico Structure Database (LMISSD)

Common Name
TG(39:0/35:0/20:3(8Z,11Z,14Z))
Systematic Name
1-nonatriacontanoyl-2-pentatriacontanoyl-3-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol
LM ID
LMGL0301LI6X
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1445.409290
Formula
C97H184O6
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)
OWBDCBFGPUGHKE-GVHLCXEFSA-N
InChi (Click to copy)
InChI=1S/C97H184O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-43-45-47-48-49-50-52-53-55-57-59-61-63-66-69-72-75-78-81-84-87-90-96(99)102-93-94(92-101-95(98)89-86-83-80-77-74-71-68-65-30-27-24-21-18-15-12-9-6-3)103-97(100)91-88-85-82-79-76-73-70-67-64-62-60-58-56-54-51-46-44-42-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,68,71,94H,4-17,19-20,22-26,28-29,31-67,69-70,72-93H2,1-3H3/b21-18-,30-27-,71-68-/t94-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases